Abstract
This chapter is the review of the computational methods applied to the transition metal oxides most abundant in heterogeneous catalysis and is focused on the influence of the environment on the transition metal cation properties. The shortcomings of the most commonly used DFT level of theory are discussed, and its extensions towards more realistic environment are presented. The modern reactive force-field methods are also mentioned. The embedding schemes most commonly found in the quantum-chemical or classical description of the heterogeneous processes are discussed. The errors stemming from the non-completeness of the basis function, i.e. the basis set superposition error, found in the calculations with atomic basis, and the Pulay stress, occurring in the planewave calculations, together with remedies, are briefly described. It is shown that in all discussed systems, i.e. \( {\mathrm {CeO}}_{2}\), \({\mathrm {TiO}}_{2}\), \({\mathrm {ZrO}}_{2}\), zeolites, d-electron metal spinels, and \({\mathrm {V}}_{2}\mathrm{O}_{5}\), the appropriately applied Hubbard DFT GGA+U methods are successful for the compromise between computational cost and resultant accuracy. The much more time-consuming hybrid functionals give slightly more accurate results and, moreover, are more universal in the sense that they do not need calibration against experiment contrary to DFT+U where the Hubbard correction needs to be carefully selected for modelling particular properties.
W. P. dedicates this work to his mother on the occasion of her round jubilee.
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References
Hartwig JF (2010) Organotransition metal chemistry: from bonding to catalysis. University Science Books, Sausalito
Fajardo J, Peters JC (2017) J Am Chem Soc 139(45):16105. https://doi.org/10.1021/jacs.7b10204
Bethe H (1929) Annalen der Physik 395(2):133. https://doi.org/10.1002/andp.19293950202
Miessler GL, Fischer PJ, Tarr DA, (2014) Inorg Chem. Pearson
Barteau MA (1996) Chem Rev 96(4):1413. https://doi.org/10.1021/cr950222t
Hohenberg P, Kohn W (1964) Phys Rev 136(3B):B864 (1964). https://link.aps.org/doi/10.1103/PhysRev.136.B864
Kohn W, Sham LJ (1965) Phys Rev 140(4A):A1133. https://doi.org/10.1103/PhysRev.140.A1133. https://link.aps.org/doi/10.1103/PhysRev.140.A1133
Ceperley DM, Alder BJ (1980) Phys Rev Lett 45(7):566. http://escholarship.org/uc/item/2d7023jm.pdf
Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77(18):3865. https://doi.org/10.1103/PhysRevLett.77.3865
Hammer B, Hansen LB, Nørskov JK (1999) Phys Rev B 59(11):7413. https://link.aps.org/doi/10.1103/PhysRevB.59.7413
Becke AD (1993) J Chem Phys 98(7):5648. https://doi.org/10.1063/1.464913https://doi.org/10.1063/1.464913
Hood RQ, Chou M, Williamson A, Rajagopal G, Needs R (1998) Phys Rev B Condens Matter Mater Phys 57(15):8972. https://doi.org/10.1103/PhysRevB.57.8972. https://link.aps.org/doi/10.1103/PhysRevB.57.8972
Jones RO (2006) In: Grotendorst J, Blügel, Marx D (eds) Computational nanoscience: do it yourself! (John von Neumann Institute for Computing, Jülich 2006), Chap 31, pp 45–70. https://doi.org/10.1007/978-3-642-86105-5
Dreizler RM, Gross EKU (1990) Density functional theory. Springer. https://doi.org/10.1007/978-3-642-86105-5. https://link.springer.com/book/10.1007/978-3-642-86105-5
Sodupe M, Bertran J, Rodriguez-Santiago L, Baerends EJ (1999) J Phys Chem A 103(1):166. https://doi.org/10.1021/jp983195u
de I, Moreira PR, Illas F, Martin RL (2002) Phys Rev B Condens Matter Mater Phys 65(15):1551021. https://doi.org/10.1103/PhysRevB.65.155102. https://link.aps.org/doi/10.1103/PhysRevB.65.155102
Austin IG, Mott NF (1970) Science 168(3927):71. https://doi.org/10.1126/science.168.3927.71. http://www.sciencemag.org/cgi/doi/10.1126/science.168.3927.71
Himmetoglu B, Floris A, De Gironcoli S, Cococcioni M (2014) Int J Quantum Chem 114(1):14. http://doi.wiley.com/10.1002/qua.24521
Anisimov VI, Zaanen J, Andersen OK (1991) Phys Rev B 44(3):943. https://link.aps.org/doi/10.1103/PhysRevB.44.943
Anisimov VI, Aryasetiawan F, Liechtenstein A (1997) J Phys Condens Matter 9(4):767. https://doi.org/10.1088/0953-8984/9/4/002. http://stacks.iop.org/0953-8984/9/i=4/a=002?key=crossref.fb949d5eca1b7900b10858389e3ab0c7
Cococcioni M (2012) In: Pavarini E, Koch E, Anders F, Jarrell M (eds) Correlated electrons: from models to materials modeling and simulation, Chap. 4. Forschungszentrum, Juelich, p. 40. http://www.cond-mat.de/events/correl12
Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP (1998) Phys Rev B 57(3):1505. https://doi.org/10.1103/PhysRevB.57.1505. https://link.aps.org/doi/10.1103/PhysRevB.57.1505
Faber C, Boulanger P, Duchemin I, Attaccalite C, Blase X (2013) J Chem Phys 139(19):194308. https://doi.org/10.1063/1.4830236. https://doi.org/10.1063/1.4830236
Aryasetiawan F, Gunnarsson O (1998) Rep Prog Phys 61(3):237 (1998). http://stacks.iop.org/0034-4885/61/i=3/a=002
Loschen C, Carrasco J, Neyman KM, Illas F (2007) Phys Rev B 75(3):35115. https://doi.org/10.1103/PhysRevB.75.035115. http://reichling.physik.uos.de/download_paper.php?paper=PhysRevB75p035115(2007)_Loschen.pdf%5Cn%3CGotoISI%3E://000243895400048
Loschen C, Carrasco J, Neyman KM, Illas F (2011) Phys Rev B 84:199906. https://doi.org/10.1103/PhysRevB.75.035115
Da Silva JL, Ganduglia-Pirovano MV, Sauer J, Bayer V, Kresse G (2007) Phys Rev B Condens Matter Mater Phys 75(4):45121. https://doi.org/10.1103/PhysRevB.75.045121. https://link.aps.org/doi/10.1103/PhysRevB.75.045121
Ganduglia-Pirovano MV, Da Silva JLF, Sauer J (2009) Phys Rev Lett 102(2):026101. https://doi.org/10.1103/PhysRevLett.102.026101. https://link.aps.org/doi/10.1103/PhysRevLett.102.026101
Jiang H, Gomez-Abal RI, Rinke P, Scheffler M (2009) Phys Rev Lett 102(12):126403. https://doi.org/10.1103/PhysRevLett.102.126403. http://link.aps.org/doi/10.1103/PhysRevLett.102.126403
Pacchioni G (2015) In: Jupille J, Thornton G (eds) Defects at oxide surfaces. Chap 1.3 Proble, Springer series in surface sciences, vol 58. Springer International Publishing, Cham, p 472. https://doi.org/10.1007/978-3-319-14367-5. https://link.springer.com/book/10.1007/978-3-319-14367-5
Runge E, Gross EKU (1984) Phys Rev Lett 52(12):997. https://doi.org/10.1103/PhysRevLett.52.997. https://link.aps.org/doi/10.1103/PhysRevLett.52.997
Marques MAL, Ullrich CA, Nogueira F, Rubio A, Burke K, Gross EKU, (2006) Time-dependent density functional theory. Lecture notes in physics, vol 706. Springer, Heidelberg. https://doi.org/10.1007/b11767107. http://link.springer.com/10.1007/b11767107
Casida ME, Huix-Rotllant M (2015) Springer International Publishing, Cham pp 1–60. https://doi.org/10.1007/128_2015_632. https://link.springer.com/chapter/10.1007/128_2015_632
Wu X, Vargas MC, Nayak S (2001) J Chem Phys 115(19):8748. https://doi.org/10.1063/1.1412004. https://doi.org/10.1063/1.1412004
Grimme S (2004) J Computat Chem 25(12):1463. https://doi.org/10.1002/jcc.20078. http://doi.wiley.com/10.1002/jcc.20078
Grimme S (2006) J Computat Chem 27(15):1787. https://doi.org/10.1002/jcc.20495. http://doi.wiley.com/10.1002/jcc.20495
Grimme S, Antony J, Ehrlich S, Krieg H (2010) J Chem Phys 132(15):154104. https://doi.org/10.1063/1.3382344. https://doi.org/10.1063/1.3382344
Smith DGA, Burns LA, Patkowski K, Sherrill CD (2016) J Phys Chem Lett 7(12):2197. https://doi.org/10.1021/acs.jpclett.6b00780. https://doi.org/10.1021/acs.jpclett.6b00780
Reckien W, Janetzko F, Peintinger MF, Bredow T (2012) J Comput Chem 33(25):2023. https://doi.org/10.1002/jcc.23037. https://onlinelibrary.wiley.com/doi/10.1002/jcc.23037
Dion M, Rydberg H, Schröder E, Langreth DC, Lundqvist BI (2004) Phys Rev Lett 92(24):246401. https://doi.org/10.1103/PhysRevLett.92.246401. https://link.aps.org/doi/10.1103/PhysRevLett.92.246401
Dion M, Rydberg H, Schröder E, Langreth DC, Lundqvist BI (2005) Phys Rev Lett 95(10), 109902. https://link.aps.org/doi/10.1103/PhysRevLett.95.109902
Klimes J, Bowler DR, Michaelides A (2011) Phys Rev B Condens Matter Mater Phys 83(19):195131. https://doi.org/10.1103/PhysRevB.83.195131. https://link.aps.org/doi/10.1103/PhysRevB.83.195131
Santra B, Michaelides A, Fuchs M, Tkatchenko A, Filippi C, Scheffler M (2008) J Chem Phys 129(19):194111 https://doi.org/10.1063/1.3012573. https://doi.org/10.1063/1.3012573
Gulans A, Puska M, Nieminen R (2009) Phys Rev B 79(20):201105. https://doi.org/10.1103/PhysRevB.79.201105. https://link.aps.org/doi/10.1103/PhysRevB.79.201105
Senftle TP, Hong S, Islam MM, Kylasa SB, Zheng Y, Shin YK, Junkermeier C, Engel-Herbert R, Janik MJ, Aktulga HM, Verstraelen T, Grama A, van Duin ACT (2016) NPJ Comput Mater 2(1):15011. https://doi.org/10.1038/npjcompumats.2015.11. http://www.nature.com/articles/npjcompumats201511
Lid S, Köppen S, Colombi Ciacchi L (2017) Comput Mater Sci 140:307. https://doi.org/10.1016/j.commatsci.2017.09.003. https://www.sciencedirect.com/science/article/pii/S0927025617304731
Maseras F, Morokuma K (1995) J Comput Chem 16(9):1170. https://doi.org/10.1002/jcc.540160911. http://doi.wiley.com/10.1002/jcc.540160911
Humbel S, Sieber S, Morokuma K (1998) J Chem Phys 105(5):1959. https://doi.org/10.1063/1.472065. https://aip.scitation.org/doi/abs/10.1063/1.472065
Svensson M, Humbel S, Froese RDJ, Matsubara T, Sieber S, Morokuma K (1996) J Phys Chem 100(50):19357. https://doi.org/10.1021/jp962071j. http://pubs.acs.org/doi/abs/10.1021/jp962071j
Sauer J, Sierka M (2000) J Comput Chem 21(16):1470. https://doi.org/10.1002/1096-987X(200012)21:16<1470::AID-JCC5>3.0.CO;2-L. http://doi.wiley.com/10.1002/1096-987X%28200012%2921%3A16%3C1470%3A%3AAID-JCC5%3E3.0.CO%3B2-L
Boys SF (1950) Proc R Soc Lond Ser A Math Phys Sci 200(1063):542 LP. http://rspa.royalsocietypublishing.org/content/200/1063/542.abstract
Huzinaga S (1984) Gaussian basis sets for molecular calculations. Elsevier, Amsterdam
Slater JC (1930) Phys Rev 36(1):57. https://doi.org/10.1103/PhysRev.36.57. https://link.aps.org/doi/10.1103/PhysRev.36.57
te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJ, Snijders JG, Ziegler T (2001) J Comput Chem 22(9):931. https://doi.org/10.1002/jcc.1056. http://doi.wiley.com/10.1002/jcc.1056
Delley B (2000) J Chem Phys 113(18):7756. https://doi.org/10.1063/1.1316015. https://doi.org/10.1063/1.1316015
Wannier GH (1937) Phys Rev 52(x):191. https://doi.org/10.1103/PhysRev.52.191. https://link.aps.org/doi/10.1103/PhysRev.52.191
Mostofi AA, Yates JR, Pizzi G, Lee YS, Souza I, Vanderbilt D, Marzari N (2014) Comput Phys Commun 185(8):2309. https://doi.org/10.1016/j.cpc.2014.05.003. https://www.sciencedirect.com/science/article/pii/S001046551400157X?via%3Dihub
Blöchl PE (1994) Phys Rev B 50(24):17953. https://doi.org/10.1103/PhysRevB.50.17953. https://link.aps.org/doi/10.1103/PhysRevB.50.17953
Mortensen JJ, Hansen LB, Jacobsen KW (2005) Phys Rev B 71(3):035109. https://doi.org/10.1103/PhysRevB.71.035109. https://link.aps.org/doi/10.1103/PhysRevB.71.035109
Murnaghan FD (1944) Proc Natl Acad Sci 30(9):244. https://doi.org/10.1073/pnas.30.9.244. http://www.pnas.org/cgi/doi/10.1073/pnas.30.9.244
Bader RFW (1990) Atoms in molecules—a quantum theory. Oxford University Press, Oxford
Henkelman G, Arnaldsson A, Jónsson H (2006) Comput Mater Sci 36(3):354. https://doi.org/10.1016/J.COMMATSCI.2005.04.010. https://www.sciencedirect.com/science/article/pii/S0927025605001849
Manz TA, Limas NG (2016) RSC Adv 6(53):47771. https://doi.org/10.1039/C6RA04656H. http://dx.doi.org/10.1039/C6RA04656H
Limas NG, Manz TA (2016) RSC Adv 6(51):45727. https://doi.org/10.1039/C6RA05507A. http://dx.doi.org/10.1039/C6RA05507A
Manz TA (2017) RSC Adv 7(72):45552. https://doi.org/10.1039/C7RA07400J. http://xlink.rsc.org/?DOI=C7RA07400J
Kerisit S, Rosso KM, Yang Z, Liu J (2010) J Phys Chem C 114(44):19096. https://doi.org/10.1021/jp103809s. http://pubs.acs.org/doi/10.1021/jp103809s
Arsentev M, Hammouri M, Kovalko N, Kalinina M, Petrov A (2017) Comput Mater Sci 140:181. https://doi.org/10.1016/J.COMMATSCI.2017.08.045. https://www.sciencedirect.com/science/article/pii/S0927025617304676
Tersoff J, Hamann DR (1985) Phys Rev B 31(2):805. https://doi.org/10.1103/PhysRevB.31.805. https://link.aps.org/doi/10.1103/PhysRevB.31.805
Bardeen J (1961) Phys Rev Lett 6(2):57. https://doi.org/10.1103/PhysRevLett.6.57. https://link.aps.org/doi/10.1103/PhysRevLett.6.57
Godlewski S, Tekiel A, Piskorz W, Zasada F, Prauzner-Bechcicki JS, Sojka Z, Szymonski M (2012) ACS Nano 6(10):8536. https://doi.org/10.1021/nn303546m
Hofer WA, Foster AS, Shluger AL (2003) Rev Mod Phys 75(4):1287. https://doi.org/10.1103/RevModPhys.75.1287. https://link.aps.org/doi/10.1103/RevModPhys.75.1287
Wulff G (1901) Zeitschrift für Krystallographie und Mineralogie 34(5/6):449
Reuter K, Scheffler M (2003) Phys Rev B Condens Matter Mater Phys 68(4):045407. https://doi.org/10.1103/PhysRevB.68.045407. https://link.aps.org/doi/10.1103/PhysRevB.68.045407
Geysermans P, Finocchi F, Goniakowski J, Hacquart R, Jupille J (2009) Phys Chem Chem Phys 11(13):2228. https://doi.org/10.1039/b812376d. http://xlink.rsc.org/?DOI=b812376d
Zhang CH, Chen B, Jin Y, Sun DB (2017) J Phys Chem Solids 110:129. https://doi.org/10.1016/j.jpcs.2017.06.006. https://www.sciencedirect.com/science/article/pii/S0022369717300525
Mathew K, Sundararaman R, Letchworth-Weaver K, Arias TA, Hennig RG (2014) J Chem Phys 140(8):84106. https://doi.org/10.1063/1.4865107. https://doi.org/10.1063/1.4865107
Letchworth-Weaver K, Arias TA (2012) Phys Rev B Condens Matter Mater Phys 86(7):75140. https://doi.org/10.1103/PhysRevB.86.075140. https://link.aps.org/doi/10.1103/PhysRevB.86.075140
Piskorz W, Zasada F, Stelmachowski P, Diwald O, Kotarba A, Sojka Z (2011) J Phys Chem C 115(45):22451. https://doi.org/10.1021/jp2070826
Piskorz W, Zasada F, Stelmachowski P, Kotarba A, Sojka Z (2013) J Phys Chem C 117(36):18488. https://doi.org/10.1021/jp405459g
Puigdollers AR, Schlexer P, Tosoni S, Pacchioni G (2017) ACS Catal 7(10):6493. https://doi.org/10.1021/acscatal.7b01913. https://doi.org/10.1021/acscatal.7b01913
Paier J, Penschke C, Sauer J (2013) Chem Rev 113(6):3949. https://doi.org/10.1021/cr3004949. https://doi.org/10.1021/cr3004949
Mars P, van Krevelen D (1954) Chem Eng Sci 3:41. https://doi.org/10.1016/S0009-2509(54)80005-4. https://www.sciencedirect.com/science/article/pii/S0009250954800054
Zasada F, Janas J, Piskorz W, Sojka Z (2017) Res Chem Intermed 43(5):2865. https://doi.org/10.1007/s11164-016-2798-y
Trovarelli A, Fornasiero P (2013) Catalysis by ceria and related materials, 2nd edn. Imperial College Press, London
Grasselli RK (2002) Topics Catal 21(1):79. https://doi.org/10.1023/A:1020556131984. https://doi.org/10.1023/A:1020556131984
Huang W, Gao Y (2014) Catal Sci Technol 4(11):3772. https://doi.org/10.1039/C4CY00679H. http://dx.doi.org/10.1039/C4CY00679H
Trovarelli A (1996) Catal Rev 38(4):439. https://doi.org/10.1080/01614949608006464. http://www.tandfonline.com/doi/abs/10.1080/01614949608006464
Yao HC, Yao YF (1984) J Catal 86(2):254. https://doi.org/10.1016/0021-9517(84)90371-3
Gandhi HS, Graham GW, McCabe RW (2003) J Catal 216(1–2):433. https://doi.org/10.1016/S0021-9517(02)00067-2. https://www.sciencedirect.com/science/article/pii/S0021951702000672?via%3Dihub
Mullins DR (2015) Surf Sci Rep 70(1):42. https://doi.org/10.1016/j.surfrep.2014.12.001. https://www.sciencedirect.com/science/article/pii/S016757291400034X#bib4
Fu Q, Saltsburg H, Flytzani-Stephanopoulos M (2003) Science 301(5635):935. https://doi.org/10.1126/science.1085721
Deng W, Flytzani-Stephanopoulos M (2006) Angew Chem Int Edn 45(14):2285. https://doi.org/10.1002/anie.200503220. http://dx.doi.org/10.1002/anie.200503220
Yu EH, Wang X, Liu XT, Li L (2013) In: Liang ZX, Zhao TS (eds) Catalysts for alcohol-fuelled direct oxidation fuel cells. Energy and environment series. The Royal Society of Chemistry, Cambridge, pp 227–249. https://doi.org/10.1039/9781849734783. http://dx.doi.org/10.1039/9781849734783
Park S, Vohs JM, Gorte RJ (2000) Nature 404(6775):265. https://doi.org/10.1038/35005040
Delgado JJ, del Río E, Chen X, Blanco G, Pintado JM, Bernal S, Calvino JJ (2013) In: Trovarelli A, Fornasiero P 2nd (edn) Catalysis by ceria and related materials. Imperial College Press, pp 47–138
Farrauto R, Hwang S, Shore L, Ruettinger W, Lampert J, Giroux T, Liu Y, Ilinich O (2003) Annu Rev Mater Res 33(1):1. https://doi.org/10.1146/annurev.matsci.33.022802.091348. http://www.annualreviews.org/doi/10.1146/annurev.matsci.33.022802.091348
Heck RM, Farrauto RJ (2001) Appl Catal A Gen 221(1–2):443. https://doi.org/10.1016/S0926-860X(01)00818-3. https://www.sciencedirect.com/science/article/pii/S0926860X01008183
Capdevila-Cortada M, Vilé G, Teschner D, Pérez-Ramírez J, López N (2016) Appl Catal B Environ 197:299. https://doi.org/10.1016/j.apcatb.2016.02.035. https://www.sciencedirect.com/science/article/pii/S0926337316301242
Trovarelli A (2002) Catalysis by ceria and related materials. Imperial College Press
Xiong YP, Kishimoto H, Yamaji K, Yoshinaga M, Horita T, Brito ME, Yokokawa H (2011) Solid State Ion 192(1):476. https://doi.org/10.1016/j.ssi.2010.07.017. https://www.sciencedirect.com/science/article/pii/S0167273810004157
Ganduglia-Pirovano MV, Hofmann A, Sauer J (2007) Surface Sci Rep 62(6):219. https://doi.org/10.1016/j.surfrep.2007.03.002. https://www.sciencedirect.com/science/article/pii/S0167572907000295
Sayle TXT, Parker SC, Catlow CRA (1994) Surface Sci 316(3):329. https://doi.org/10.1016/0039-6028(94)91225-4. https://www.sciencedirect.com/science/article/pii/0039602894912254
Yang Z, Woo TK, Baudin M, Hermansson K (2004) J Chem Phys 120(16):7741. https://doi.org/10.1063/1.1688316. http://aip.scitation.org/doi/10.1063/1.1688316
Mogensen M, Sammes NM, Tompsett GA (2000) Solid State Ion 129(1):63. https://doi.org/10.1016/S0167-2738(99)00318-5
Nolan M, Parker SC, Watson GW (2005) Surf Sci 595(1–3):223. https://doi.org/10.1016/j.susc.2005.08.015. https://www.sciencedirect.com/science/article/pii/S003960280500926X?via%3Dihub
Esch F, Fabris S, Zhou L, Montini T, Africh C, Fornasiero P, Comelli G, Rosei R (2005) Science 309(5735):752 LP. http://science.sciencemag.org/content/309/5735/752.abstract
Aneggi E, Llorca J, Boaro M, Trovarelli A (2005) J Catal 234(1):88. https://doi.org/10.1016/J.JCAT.2005.06.008. https://www.sciencedirect.com/science/article/pii/S0021951705002435
Désaunay T, Bonura G, Chiodo V, Freni S, Couzinié JP, Bourgon J, Ringuedé A, Labat F, Adamo C, Cassir M (2013) J Catal 297:193. https://doi.org/10.1016/J.JCAT.2012.10.011. https://www.sciencedirect.com/science/article/pii/S0021951712003247
Mai HX, Sun LD, Zhang YW, Si R, Feng W, Zhang HP, Liu HC, Yan CH (2005) J Phys Chem B 109(51):24380. https://doi.org/10.1021/jp055584b. https://doi.org/10.1021/jp055584b
Skorodumova NV, Simak SI, Lundqvist BI, Abrikosov IA, Johansson B (2002) Phys Rev Lett 89(16):166601/1. https://doi.org/10.1103/PhysRevLett.89.166601. https://link.aps.org/doi/10.1103/PhysRevLett.89.166601
Binet C, Daturi M, Lavalley JC (1999) Catal Today 50(2):207. https://doi.org/10.1016/S0920-5861(98)00504-5. https://www.sciencedirect.com/science/article/pii/S0920586198005045?via%3Dihub
Abanades S, Legal A, Cordier A, Peraudeau G, Flamant G, Julbe A (2010) J Mater Sci 45(15):4163. https://doi.org/10.1007/s10853-010-4506-4. https://doi.org/10.1007/s10853-010-4506-4
Weckhuysen BM, Keller DE (2003) Catal Today 78(1-4 SPEC):25. https://doi.org/10.1016/S0920-5861(02)00323-1. https://www.sciencedirect.com/science/article/pii/S0920586102003231?via%3Dihub
Berner U, Schierbaum K, Jones G, Wincott P, Haq S, Thornton G (2000) Surf Sci 467(1–3):201. https://doi.org/10.1016/S0039-6028(00)00770-6. https://www.sciencedirect.com/science/article/pii/S0039602800007706
Fujimori A (1983) Phys Rev B 28(4):2281. https://doi.org/10.1103/PhysRevB.28.2281. https://link.aps.org/doi/10.1103/PhysRevB.28.2281
Kotani A, Mizuta H, Jo T, Parlebas J (1985) Solid State Commun 53(9):805. https://doi.org/10.1016/0038-1098(85)90223-6. https://www.sciencedirect.com/science/article/pii/0038109885902236?via%3Dihub
Wuilloud E, Delley B, Schneider WD, Baer Y (1984) Phys Rev Lett 53(2):202. https://doi.org/10.1103/PhysRevLett.53.202. https://link.aps.org/doi/10.1103/PhysRevLett.53.202
Marabelli F, Wachter P (1987) Phys Rev B 36(2):1238. http://link.aps.org/doi/10.1103/PhysRevB.36.1238
Jiang Y, Adams JB, van Schilfgaarde M (2005) J Chem Phys 123(6):064701. https://doi.org/10.1063/1.1949189. http://aip.scitation.org/doi/10.1063/1.1949189
Nörenberg H, Briggs G (1999) Surf Sci 424(2–3):L352. https://doi.org/10.1016/S0039-6028(99)00212-5. https://www.sciencedirect.com/science/article/pii/S0039602899002125
Nörenberg H, Briggs G (1999) Surf Sci 433–435:127. https://doi.org/10.1016/S0039-6028(99)00070-9. https://www.sciencedirect.com/science/article/pii/S0039602899000709
Nörenberg H, Harding J (2001) Surf Sci 477(1):17. https://doi.org/10.1016/S0039-6028(01)00700-2. https://www.sciencedirect.com/science/article/pii/S0039602801007002
Trovarelli A, Llorca J (2017) ACS Catal 7(7):4716. https://doi.org/10.1021/acscatal.7b01246. http://pubs.acs.org/doi/10.1021/acscatal.7b01246
Fronzi M, Soon A, Delley B, Traversa E, Stampfl C (2009) J Chem Phys 131(10):104701. https://doi.org/10.1063/1.3191784. https://aip.scitation.org/doi/abs/10.1063/1.3191784
Gerward L, Olsen JS (1993) Powder Diffraction 8(02):127. https://doi.org/10.1017/S0885715600017966. http://www.journals.cambridge.org/abstract_S0885715600017966
Gerward L, Staun Olsen J, Petit L, Vaitheeswaran G, Kanchana V, Svane A (2005) J Alloys Compd 400(1–2):56. https://doi.org/10.1016/J.JALLCOM.2005.04.008. https://www.sciencedirect.com/science/article/pii/S0925838805003403
Kaneko K, Inoke K, Freitag B, Hungria AB, Midgley PA, Hansen TW, Zhang J, Ohara S, Adschiri T (2007) Nano Lett 7(2):421. https://doi.org/10.1021/nl062677b. https://pubs.acs.org/doi/abs/10.1021/nl062677bpubs.acs.org/doi/abs/10.1021/nl062677b
Ren Z, Liu N, Chen B, Li J, Mei D (2018) J Phys Chem C 122(9):4828. https://doi.org/10.1021/acs.jpcc.7b10208. http://pubs.acs.org/doi/10.1021/acs.jpcc.7b10208
Chen C, Chen HL, Weng MH, Ju SP, Chang JG, Chang CS (2008) Chin J Catal 29(11):1117. https://doi.org/10.1016/S1872-2067(09)60011-5. http://linkinghub.elsevier.com/retrieve/pii/S1872206709600115
Burow AM, Wende T, Sierka M, Włodarczyk R, Sauer J, Claes P, Jiang L, Meijer G, Lievens P, Asmis KR (2011) Phys Chem Chem Phys 13(43):19393. https://doi.org/10.1039/c1cp22129a. http://xlink.rsc.org/?DOI=c1cp22129a
Nagata T, Miyajima K, Hardy RA, Metha GF, Mafuné F (2015) J Phys Chem A 119(22):5545. https://doi.org/10.1021/acs.jpca.5b02816. http://pubs.acs.org/doi/10.1021/acs.jpca.5b02816
Fernández-Torre D, Kośmider K, Carrasco J, Ganduglia-Pirovano MV, Pérez R (2012) J Phys Chem C 116(25):13584. https://doi.org/10.1021/jp212605g. http://pubs.acs.org/doi/10.1021/jp212605g
Marrocchelli D, Yildiz B (2012) J Phys Chem C 116(3):2411. https://doi.org/10.1021/jp205573v. http://pubs.acs.org/doi/10.1021/jp205573v
Yoshida H, Deguchi H, Miura K, Horiuchi M, Inagaki T (2001) Solid State Ion 140(3–4):191. https://doi.org/10.1016/S0167-2738(01)00854-2. https://www.sciencedirect.com/science/article/pii/S0167273801008542
Ricken M, Nölting J, Riess I (1984) J Solid State Chem 54(1):89. 10.1016/0022-4596(84)90135-X. https://www.sciencedirect.com/science/article/pii/002245968490135X
Kümmerle E, Heger G (1999) J Solid State Chem 147(2):485. https://doi.org/10.1006/JSSC.1999.8403. https://www.sciencedirect.com/science/article/pii/S0022459699984037
Hull S, Norberg S, Ahmed I, Eriksson S, Marrocchelli D, Madden P (2009) J Solid State Chem 182(10):2815. https://doi.org/10.1016/J.JSSC.2009.07.044. https://www.sciencedirect.com/science/article/pii/S0022459609003545
Perrichon V, Laachir A, Bergeret G, Frety R, Tournayan L, Touret O (1994) J Chem Soc Faraday Trans 90(5):773. https://doi.org/10.1039/FT9949000773. http://dx.doi.org/10.1039/FT9949000773
Romeo M, Bak K, El Fallah J, Le Normand F, Hilaire L (1993) Surf Interf Anal 20(6):508. https://doi.org/10.1002/sia.740200604. http://doi.wiley.com/10.1002/sia.740200604
Pfau A, Schierbaum K (1994) Surf Sci 321(1–2):71. https://doi.org/10.1016/0039-6028(94)90027-2. https://www.sciencedirect.com/science/article/pii/0039602894900272
Mullins D, Overbury S, Huntley D (1998) Surf Sci 409(2):307. https://doi.org/10.1016/S0039-6028(98)00257-X. https://www.sciencedirect.com/science/article/pii/S003960289800257X
Binet C, Badri A, Lavalley JC (1994) J Phys Chem 98(25):6392. https://doi.org/10.1021/j100076a025. http://pubs.acs.org/doi/abs/10.1021/j100076a025
Soria J, Martínez-Arias A, Conesa JC (1995) J Chem Soc Faraday Trans 91(11):1669. https://doi.org/10.1039/FT9959101669. http://xlink.rsc.org/?DOI=FT9959101669
Namai Y, Fukui KI, Iwasawa Y (2003) J Phys Chem B 107(42):11666. https://doi.org/10.1021/jp030142q. http://pubs.acs.org/doi/abs/10.1021/jp030142q
Fabris S, Vicario G, Balducci G, de Gironcoli S, Baroni S (2005) J Phys Chem B 109(48):22860. https://doi.org/10.1021/jp0511698. http://pubs.acs.org/doi/abs/10.1021/jp0511698
Nolan M, Grigoleit S, Sayle DC, Parker SC, Watson GW (2005) Surf Sci 576(1–3):217. https://doi.org/10.1016/J.SUSC.2004.12.016. https://www.sciencedirect.com/science/article/pii/S0039602804015651
Huang M, Fabris S (2008) J Phys Chem C 112(23):8643. https://doi.org/10.1021/jp709898r
Migani A, Vayssilov GN, Bromley ST, Illas F, Neyman KM (2010) J Mater Chem 20(46):10535. https://doi.org/10.1039/C0JM01908A. http://dx.doi.org/10.1039/C0JM01908A
Castleton CWM, Kullgren J, Hermansson K (2007) J Chem Phys 127:244704. https://doi.org/10.1063/1.2800015
Panhans MA, Blumenthal RN (1993) Solid State Ion 60(4):279. https://doi.org/10.1016/0167-2738(93)90006-O. https://www.sciencedirect.com/science/article/abs/pii/016727389390006O
Nolan M, Fearon J, Watson G (2006) Solid State Ion 177(35–36):3069. https://doi.org/10.1016/j.ssi.2006.07.045. http://linkinghub.elsevier.com/retrieve/pii/S0167273806004528
Tuller HL, Nowick AS (1979) J Electrochem Soc 126(2):209. https://doi.org/10.1149/1.2129007. http://jes.ecsdl.org/cgi/doi/10.1149/1.2129007
Choi YM, Abernathy H, Chen HT, Lin MC, Liu M (2006) Chem Phys Chem 7(9):1957. https://doi.org/10.1002/cphc.200600190. http://doi.wiley.com/10.1002/cphc.200600190
Huang M, Fabris S (2007) Phys Rev B Condensed Matter Materials Physics 75(8):081404. https://doi.org/10.1103/PhysRevB.75.081404. https://link.aps.org/doi/10.1103/PhysRevB.75.081404
Li HY, Wang HF, Gong XQ, Guo YL, Guo Y, Lu G, Hu P (2009) Phys Rev B 79(19):193401. https://doi.org/10.1103/PhysRevB.79.193401. https://link.aps.org/doi/10.1103/PhysRevB.79.193401
Stangeland K, Kalai D, Yu Z (2017) Energy Procedia 105:2022. https://doi.org/10.1016/J.EGYPRO.2017.03.577. https://www.sciencedirect.com/science/article/pii/S187661021730629X
Burch R (2006) Phys Chem Chem Phys 8(47):5483. https://doi.org/10.1039/B607837K. http://dx.doi.org/10.1039/B607837K
Hinrichsen KO, Kochloefl K, Muhler M (2008) In: Ertl G, Knözinger H, Schüth F, Weitkamp J Handbook of heterogeneous catalysis, 2nd edn, Chap. 13.12. Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany, pp 2905–2920
Bruix A, Rodriguez JA, Ramírez PJ, Senanayake SD, Evans J, Park JB, Stacchiola D, Liu P, Hrbek J, Illas F (2012) J Am Chem Soc 134(21):8968. https://doi.org/10.1021/ja302070k. http://pubs.acs.org/doi/10.1021/ja302070k
Flaherty DW, Yu WY, Pozun ZD, Henkelman G, Mullins CB (2011) J Catal 282(2):278. https://doi.org/10.1016/J.JCAT.2011.06.024. https://www.sciencedirect.com/science/article/pii/S0021951711002223
Tang C, Zhang H, Dong L (2016) Catal Sci Technol 6(5):1248. https://doi.org/10.1039/C5CY01487E. http://xlink.rsc.org/?DOI=C5CY01487E
Yang Z, Woo TK, Hermansson K (2006) Surf Sci 600(22):4953. https://doi.org/10.1016/J.SUSC.2006.08.018. https://www.sciencedirect.com/science/article/pii/S0039602806008867?via%3Dihub
Zhang J, Gong XQ, Lu G (2014) Phys Chem Chem Phys 16(32):16904. https://doi.org/10.1039/C4CP02235A. http://xlink.rsc.org/?DOI=C4CP02235A
Nolan M (2009) J Phys Chem C 113(6):2425. https://doi.org/10.1021/jp809292u. http://pubs.acs.org/doi/10.1021/jp809292u
Luo MF, Zhong YJ, Zhu B, Yuan XX, Zheng XM (1997) Appl Surf Sci 115(2):185. https://doi.org/10.1016/S0169-4332(97)80203-6. https://www.sciencedirect.com/science/article/pii/S0169433297802036?via%3Dihub
Nolan M, Parker SC, Watson GW (2006) J Phys Chem B 110(5):2256. https://doi.org/10.1021/jp055624b. https://pubs.acs.org/doi/abs/10.1021/jp055624bpubs.acs.org/doi/abs/10.1021/jp055624b
Sharma S, Hu Z, Zhang P, McFarland EW, Metiu H (2011) J Catal 278(2):297. https://doi.org/10.1016/J.JCAT.2010.12.015. https://www.sciencedirect.com/science/article/pii/S0021951710004446
Qi K, Zasada F, Piskorz W, Indyka P, Gryboś J, Trochowski M, Buchalska M, Kobielusz M, Macyk W, Sojka Z (2016) J Phys Chem C 120(10):5442. https://doi.org/10.1021/acs.jpcc.5b10983
Varghese OK, Paulose M, LaTempa TJ, Grimes CA (2010) Nano Lett 10(2):750. https://doi.org/10.1021/nl903742x. http://pubs.acs.org/doi/abs/10.1021/nl903742x
Kisch H (2014) Semiconductor photocatalysis: principles and applications. Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. https://doi.org/10.1002/9783527673315. http://doi.wiley.com/10.1002/9783527673315
Li Y, Wang WN, Zhan Z, Woo MH, Wu CY, Biswas P (2010) Appl Catal B Environ 100(1–2):386. https://doi.org/10.1016/j.apcatb.2010.08.015. https://www.sciencedirect.com/science/article/pii/S0926337310003681
Grätzel M (2003) J Photochem Photobiol C Photochem Rev 4(2):145. https://doi.org/10.1016/S1389-5567(03)00026-1. https://www.sciencedirect.com/science/article/pii/S1389556703000261?via%3Dihub
Gong J, Sumathy K, Qiao Q, Zhou Z (2017) Renewable and sustainable energy reviews 68:234. https://doi.org/10.1016/j.rser.2016.09.097. https://www.sciencedirect.com/science/article/pii/S1364032116305883
Richhariya G, Kumar A, Tekasakul P, Gupta B (2017) Renewable and sustainable energy reviews 69:705. https://doi.org/10.1016/J.RSER.2016.11.198. https://www.sciencedirect.com/science/article/pii/S1364032116309571
Grätzel M (2001) Nature 414:338. https://doi.org/10.1038/35104607. https://doi.org/10.0.4.14/35104607
Anpo M, Yamashita H, Ichihashi Y, Ehara S (1995) J Electroanal Chem 396(1–2):21. https://doi.org/10.1016/0022-0728(95)04141-A. https://www.sciencedirect.com/science/article/pii/002207289504141A?via%3Dihub
Diebold U (2003) Surf Sci Rep 48(5–8):53. https://doi.org/10.1016/S0167-5729(02)00100-0. http://linkinghub.elsevier.com/retrieve/pii/S0167572902001000
Hagfeldt A, Lunell S, Sieghbahn HOG (1994) Int J Quantum Chem 49(2):97. https://doi.org/10.1002/qua.560490205. http://doi.wiley.com/10.1002/qua.560490205
Huang CN, Bow JS, Zheng Y, Chen SY, Ho NJ, Shen P (2010) Nanoscale Res Lett 5(6):972. https://doi.org/10.1007/s11671-010-9591-4. http://www.nanoscalereslett.com/content/5/6/972
Tsipis AC, Tsipis CA (1999) Phys Chem Chem Phys 1(18):4453. https://doi.org/10.1039/a904269e. http://xlink.rsc.org/?DOI=a904269e
Albaret T, Finocchi F, Noguera C (1999) Faraday Discuss 114:285. https://doi.org/10.1039/a903066b. http://xlink.rsc.org/?DOI=a903066b
Matsuda Y, Bernstein ER (2005) J Phys Chem A 109(2):314. https://doi.org/10.1021/jp040670h. http://pubs.acs.org/doi/abs/10.1021/jp040670h
Zhai HJ, Wang LS (2007) J Am Chem Soc 129(10):3022. https://doi.org/10.1021/ja068601z. http://pubs.acs.org/doi/abs/10.1021/ja068601z
Albaret T, Finocchi F, Noguera C (2000) J Chem Phys 113(6):2238. https://doi.org/10.1063/1.482038. http://aip.scitation.org/doi/10.1063/1.482038
Yu X, Oganov AR, Popov IA, Qian G, Boldyrev AI (2016) Angew Chem Int Edn 55(5):1699. https://doi.org/10.1002/anie.201508439. http://doi.wiley.com/10.1002/anie.201508439
Morales-García Á, Valero R, Illas F (2017) J Chem Theory Comput 13(8):3746. https://doi.org/10.1021/acs.jctc.7b00308. http://pubs.acs.org/doi/10.1021/acs.jctc.7b00308
Berardo E, Kaplan F, Bhaskaran-Nair K, Shelton WA, van Setten MJ, Kowalski K, Zwijnenburg MA (2017) J Chem Theory Comput 13(8):3814. https://doi.org/10.1021/acs.jctc.7b00538. http://pubs.acs.org/doi/10.1021/acs.jctc.7b00538
Kolmer M, Ahmad Zebari AA, Goryl M, Buatier De Mongeot F, Zasada F, Piskorz W, Pietrzyk P, Sojka Z, Krok F, Szymonski M Phys Rev B Condens Matter Mater Phys 88(19). https://doi.org/10.1103/PhysRevB.88.195427
Labat F, Baranek P, Domain C, Minot C, Adamo C (2007) J Chem Phys 126(15):154703. https://doi.org/10.1063/1.2717168. http://aip.scitation.org/doi/10.1063/1.2717168
Futera Z, English NJ (2017) J Phys Chem C 121(12):6701. https://doi.org/10.1021/acs.jpcc.6b12803. http://pubs.acs.org/doi/10.1021/acs.jpcc.6b12803
Goniakowski J, Gillan MJ (1995) Surf Sci 350(1–3):145. https://doi.org/10.1016/0039-6028(95)01252-4. http://arxiv.org/abs/mtrl-th/9508009%0Adx.doi.org/10.1016/0039-6028(95)01252-4
Stefanovich EV, Truong TN (1999) Chem Phys Lett 299(6):623. https://doi.org/10.1016/S0009-2614(98)01295-0. https://www.sciencedirect.com/science/article/pii/S0009261498012950
Bandura AV, Sykes DG, Shapovalov V, Troung TN, Kubicki JD, Evarestov RA (2004) J Phys Chem B 108(23):7844. https://doi.org/10.1021/jp037141i. https://pubs.acs.org/doi/abs/10.1021/jp037141ipubs.acs.org/doi/abs/10.1021/jp037141i
Langel W (2002) Surf Sci 496(1–2):141. https://doi.org/10.1016/S0039-6028(01)01606-5. https://www.sciencedirect.com/science/article/pii/S0039602801016065
Nadeem IM, Harrison GT, Wilson A, Pang CL Zegenhagen J Thornton G (2017) J Phys Chem B 122(2). https://doi.org/10.1021/acs.jpcb.7b06955. http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.7b06955
Pang CL, Lindsay R, Thornton G (2008) Chem Soc Rev 37(10):2328. https://doi.org/10.1039/b719085a. http://xlink.rsc.org/?DOI=b719085a
Wendt S, Schaub R, Matthiesen J, Vestergaard EK, Wahlström E, Rasmussen MD, Thostrup P, Molina LM, Lægsgaard E, Stensgaard I, Hammer B, Besenbacher F (2005) Surf Sci 598(1–3):226. https://doi.org/10.1016/j.susc.2005.08.041. https://www.sciencedirect.com/science/article/pii/S0039602805010629?via%3Dihub
Morgan BJ, Watson GW (2007) Surf Sci 601(21):5034. https://doi.org/10.1016/j.susc.2007.08.025. https://www.sciencedirect.com/science/article/pii/S0039602807008758?via%3Dihub
Muscat J, Wander A, Harrison N (2001) Chem Phys Lett 342(3–4):397. https://doi.org/10.1016/S0009-2614(01)00616-9. https://www.sciencedirect.com/science/article/pii/S0009261401006169
Bredow T, Pacchioni G (2002) Chem Phys Lett 355(5–6):417. https://doi.org/10.1016/S0009-2614(02)00259-2. https://www.sciencedirect.com/science/article/pii/S0009261402002592
Wu X, Selloni A, Nayak SK (2004) J Chem Phys 120(9):4512. https://doi.org/10.1063/1.1636725. http://aip.scitation.org/doi/10.1063/1.1636725
Rasmussen MD, Molina LM, Hammer B (2004) J Chem Phys 120(2):988. https://doi.org/10.1063/1.1631922. http://aip.scitation.org/doi/10.1063/1.1631922
Inoue T, Fujishima A, Konishi S, Honda K (1979) Nature 277(5698):637. https://doi.org/10.1038/277637a0. http://www.nature.com/articles/277637a0
Halmann M, Ulman M, Aurian-Blajeni B (1983) Solar Energy 31(4):429. https://doi.org/10.1016/0038-092X(83)90145-7. https://www.sciencedirect.com/science/article/pii/0038092X83901457?via%3Dihub
Adachi K, Ohta K, Mizuno T (1994) Solar Energy 53(2):187. https://doi.org/10.1016/0038-092X(94)90480-4. https://www.sciencedirect.com/science/article/pii/0038092X94904804
Diwald O, Thompson TL, Zubkov T, Walck SD, Yates JT (2004) J Phys Chem B 108(19):6004. https://doi.org/10.1021/jp031267y. http://pubs.acs.org/doi/abs/10.1021/jp031267y
Asahi R, Morikawa T, Ohwaki T, Aoki K, Taga Y (2001) Science 293(5528):269. https://doi.org/10.1126/science.1061051. http://www.ncbi.nlm.nih.gov/pubmed/11452117
Sakthivel S, Janczarek M, Kisch H (2004) J Phys Chem B 108(50):19384. https://doi.org/10.1021/jp046857q. https://pubs.acs.org/doi/abs/10.1021/jp046857q
Di Valentin C, Pacchioni G, Selloni A (2005) Chem Mater 17(26):6656. https://doi.org/10.1021/cm051921h. https://pubs.acs.org/doi/abs/10.1021/cm051921h
Di Valentin C, Pacchioni G, Selloni A, Livraghi S, Giamello E (2005) J Phys Chem B 109(23):11414. https://doi.org/10.1021/jp051756t. https://pubs.acs.org/doi/abs/10.1021/jp051756t
Grill L, Dyer M, Lafferentz L, Persson M, Peters MV, Hecht S (2007) Nature Nanotechnol 2(11):687. https://doi.org/10.1038/nnano.2007.346. http://www.nature.com/articles/nnano.2007.346
Cai J, Ruffieux P, Jaafar R, Bieri M, Braun T, Blankenburg S, Muoth M, Seitsonen AP, Saleh M, Feng X, Müllen K, Fasel R (2010) Nature 466(7305):470. https://doi.org/10.1038/nature09211. http://www.nature.com/articles/nature09211
Kolmer M, Ahmad Zebari AA, Prauzner-Bechcicki JS, Piskorz W, Zasada F, Godlewski S, Such B, Sojka Z, Szymonski M (2013) Angew Chem Int Edn 52(39):10300. https://doi.org/10.1002/anie.201303657
Zasada F, Piskorz W, Godlewski S, Prauzner-Bechcicki JS, Tekiel A, Budzioch J, Cyganik P, Szymonski M, Sojka Z (2011) J Phys Chem C 115(10):4134. https://doi.org/10.1021/jp111014r
Zasada F, Piskorz W, Gryboś J, Sojka Z (2014) J Phys Chem C 118(17):8971. https://doi.org/10.1021/jp412756a
Li H, Eddaoudi M, O’Keeffe M, Yaghi OM (1999) Nature 402(6759):276. https://doi.org/10.1038/46248. http://www.nature.com/doifinder/10.1038/46248
Stadelmann PA (1987) Ultramicroscopy 21(2):131. https://doi.org/10.1016/0304-3991(87)90080-5. https://www.sciencedirect.com/science/article/pii/0304399187900805
Stadelmann PA. JEMS-SAAS. http://www.jems-saas.ch/
Kolmer M, Zuzak R, Ahmad Zebari AA, Godlewski S, Prauzner-Bechcicki JS, Piskorz W, Zasada F, Sojka Z, Bléger D, Hecht S, Szymonski M (2015) Chem Commun 51(56):11276. https://doi.org/10.1039/C5CC02989A. http://xlink.rsc.org/?DOI=C5CC02989A
Vanderbilt D, Zhao X, Ceresoli D (2005) Thin Solid Films 486(1–2):125. https://doi.org/10.1016/j.tsf.2004.11.232. https://www.sciencedirect.com/science/article/pii/S0040609004019066?via%3Dihub
Jung KT, Bell AT (2002) Catal Lett 80(1–2):63. https://doi.org/10.1023/A:1015326726898. http://link.springer.com/10.1023/A:1015326726898
Matter PH, Braden DJ, Ozkan US (2004) J Catal 223(2):340. https://doi.org/10.1016/j.jcat.2004.01.031. https://www.sciencedirect.com/science/article/pii/S0021951704000533
Adamski A, Sojka Z, Dyrek K, Che M, Wendt G, Albrecht S (1999) Langmuir 15(18):5733. https://doi.org/10.1021/la981431m. https://pubs.acs.org/doi/abs/10.1021/la981431m
Korhonen ST, Airaksinen SM, Krause AOI (2006) Catal Today 112(1–4):37. https://doi.org/10.1016/j.cattod.2005.11.053. http://linkinghub.elsevier.com/retrieve/pii/S0920586105008710
Zavodinsky VG, Chibisov AN (2006) J Phys Conf Ser 29:173. https://doi.org/10.1088/1742-6596/29/1/033. http://stacks.iop.org/1742-6596/29/i=1/a=033?key=crossref.fc6f5dcadf81965d0d034b0436efe5a2
Durandurdu M (2009) Epl 88(6):66001. https://doi.org/10.1209/0295-5075/88/66001. http://stacks.iop.org/0295-5075/88/i=6/a=66001?key=crossref.d10a35965ddce7bab98cdc40aaaa3d69
NETL (2004) Seventh Edition Fuel Cell Handbook. Tech. rep., National Energy Technology Laboratory, Pittsburgh, PA, and Morgantown, WV. https://doi.org/10.2172/834188. http://www.osti.gov/servlets/purl/834188-H0AaAO/native/
Reddy BM, Khan A (2005) Catal Rev 47(2):257. https://doi.org/10.1081/CR-200057488. http://www.tandfonline.com/doi/abs/10.1081/CR-200057488
Zhao X, Vanderbilt D (2002) Phys Rev B Condens Matter Mater Phys 65(7):1. https://doi.org/10.1103/PhysRevB.65.075105. https://link.aps.org/doi/10.1103/PhysRevB.65.075105
Jomard G, Petit T, Pasturel A, Magaud L, Kresse G, Hafner J (1999) Phys Rev B 59(6):4044. https://doi.org/10.1103/PhysRevB.59.4044. https://link.aps.org/doi/10.1103/PhysRevB.59.4044
Zhang L, Zhu L, Virkar AV (2016) J Power Sources 302:98. https://doi.org/10.1016/j.jpowsour.2015.10.026. https://www.sciencedirect.com/science/article/pii/S0378775315304134
Garvie RC (1965) J Phys Chem 69(4):1238. https://doi.org/10.1021/j100888a024. http://pubs.acs.org/doi/abs/10.1021/j100888a024
Jaffe JE, Bachorz RA, Gutowski M (2005) Phys Rev B Condens Matter Mater Phys 72(14):144107. https://doi.org/10.1103/PhysRevB.72.144107. https://link.aps.org/doi/10.1103/PhysRevB.72.144107
Li S, Dixon DA (2010) J Phys Chem A 114(7):2665. https://doi.org/10.1021/jp910310j. http://pubs.acs.org/doi/abs/10.1021/jp910310j
Gerosa M, Bottani CE, Caramella L, Onida G, Di Valentin C, Pacchioni G (2015) Phys Rev B Condens Matter Materials Phys 91(15):155201. 10.1103/PhysRevB.91.155201. https://link.aps.org/doi/10.1103/PhysRevB.91.155201
Zhu J, van Ommen JG, Lefferts L (2006) Catal Today 117(1–3):163. https://doi.org/10.1016/J.CATTOD.2006.05.046. https://www.sciencedirect.com/science/article/pii/S0920586106002550
Boulc’h F, Dessemond L, Djurado E (2004) J Eur Ceram Soc 24(6):1181. https://doi.org/10.1016/S0955-2219(03)00563-6. https://www.sciencedirect.com/science/article/pii/S0955221903005636
Piskorz W, Gryboś J, Zasada F, Zapała P, Cristol S, Paul JF, Sojka Z (2012) J Phys Chem C 116(36):19307. https://doi.org/10.1021/jp3050059
Piskorz W, Gryboś J, Zasada F, Cristol S, Paul JF, Adamski A, Sojka Z (2011) J Phys Chem C 115(49):24274. https://doi.org/10.1021/jp2086335
Barnard AS, Curtiss LA (2005) Rev Adv Mater Sci 10(2):105
Liebau F, Gies H, Gunawardane RP, Marler B (1986) Zeolites 6(5):373. https://doi.org/10.1016/0144-2449(86)90065-5. https://www.sciencedirect.com/science/article/pii/0144244986900655
Akporiaye DE, Dahl IM, Mostad HB, Wendelbo R (1996) J Phys Chem 100(10):4148. https://doi.org/10.1021/jp952189k. http://pubs.acs.org/doi/abs/10.1021/jp952189k
Olson DH, Khosrovani N, Peters AW, Toby BH (2000) J Phys Chem B 104(20):4844. https://doi.org/10.1021/jp000417r. http://pubs.acs.org/doi/abs/10.1021/jp000417r
Lu B, Kanai T, Oumi Y, Sano T (2007) J Porous Mater 14(1):89. https://doi.org/10.1007/s10934-006-9012-3. http://link.springer.com/10.1007/s10934-006-9012-3
Sazama P, Tabor E, Klein P, Wichterlova B, Sklenak S, Mokrzycki L, Pashkkova V, Ogura M, Dedecek J (2016) J Catal 333:102. https://doi.org/10.1016/j.jcat.2015.10.010. https://www.sciencedirect.com/science/article/pii/S0021951715003383
Di Iorio JR, Gounder R (2016) Chem Mater 28(7):2236. https://doi.org/10.1021/acs.chemmater.6b00181. http://pubs.acs.org/doi/10.1021/acs.chemmater.6b00181
Klinowski J (1984) Prog Nucl Magn Reson Spectrosc 16:237. https://doi.org/10.1016/0079-6565(84)80007-2. https://www.sciencedirect.com/science/article/pii/0079656584800072?via%3Dihub
Majda D, Paz FA, Friedrichs D, Foster MD, Simperler A, Bell RG, Klinowski J (2008) J Phys Chem C 112(4):1040. https://doi.org/10.1021/jp0760354. https://pubs.acs.org/doi/abs/10.1021/jp0760354
Benco L, Bucko T, Hafner J, Toulhoat H (2005) J Phys Chem B 109(43):20361. https://doi.org/10.1021/jp0530597. https://pubs.acs.org/doi/abs/10.1021/jp0530597
García-Pérez E, Dubbeldam D, Liu B, Smit B, Calero S (2007) Angew Chem Int Edn 46(1–2):276. https://doi.org/10.1002/anie.200603136. http://doi.wiley.com/10.1002/anie.200603136
Meeprasert J, Kungwan N, Jungsuttiwong S, Namuangruk S (2014) Microporous Mesoporous Mater 195:227. https://doi.org/10.1016/j.micromeso.2014.04.038. https://www.sciencedirect.com/science/article/pii/S1387181114002248?via%3Dihub
Xu R, Pang W, Yu J, Huo Q, Chen J (2007) Chem zeolites and related porous materials synthesis and structure. Wiley, Asia. https://doi.org/10.1002/9780470822371. https://www.wiley.com/en-pl/Chemistry+of+Zeolites+and+Related+Porous+Materials:+Synthesis+and+Structure-p-9780470822333
Kowalak S, Stawiński K, Makowiak A (2001) Microporous Mesoporous Mater 44–45:283. https://doi.org/10.1016/S1387-1811(01)00194-9. https://www.sciencedirect.com/science/article/pii/S1387181101001949?via%3Dihub
Nogier JP, Millot Y, Man PP, Shishido T, Che M, Dzwigaj S (2009) J Phys Chem C 113(12):4885. https://doi.org/10.1021/jp8099829. http://pubs.acs.org/doi/10.1021/jp8099829
Trejda M, Ziolek M, Millot Y, Chalupka K, Che M, Dzwigaj S (2011) J Catal 281(1):169. https://doi.org/10.1016/j.jcat.2011.04.013. https://www.sciencedirect.com/science/article/pii/S0021951711001357?via%3Dihub
Pérez-Ramírez J, Christensen CH, Egeblad K, Christensen CH, Groen JC (2008) Chem Soc Rev 37(11):2530. https://doi.org/10.1039/b809030k. http://xlink.rsc.org/?DOI=b809030k
Roth WJ, Nachtigall P, Morris RE, Čejka J (2014) Chem Rev 114(9):4807. https://doi.org/10.1021/cr400600f. http://pubs.acs.org/doi/10.1021/cr400600f
Kulkarni AR, Zhao ZJ, Siahrostami S, Nørskov JK, Studt F (2018) Catal Sci Technol 8(1):114. https://doi.org/10.1039/C7CY01229B. http://xlink.rsc.org/?DOI=C7CY01229B
Iwamoto M, Yokoo S, Sakai K, Kagawa S (1981) J Chem Soc Faraday Trans 1 77(7):1629. https://doi.org/10.1039/f19817701629. http://xlink.rsc.org/?DOI=f19817701629
Iwamoto M, Furukawa H, Mine Y, Uemura F, Mikuriya SI, Kagawa S (1986) J Chem Soc Chem Commun 0(16):1272. https://doi.org/10.1039/c39860001272. http://xlink.rsc.org/?DOI=c39860001272
Oda A, Torigoe H, Itadani A, Ohkubo T, Yumura T, Kobayashi H, Kuroda Y (2012) Angew Chem Int Edn 51(31):7719. https://doi.org/10.1002/anie.201201000. http://doi.wiley.com/10.1002/anie.201201000
Kozyra P, Piskorz W (2016) Phys Chem Chem Phys 18(18):12592. https://doi.org/10.1039/C5CP05493A. http://xlink.rsc.org/?DOI=C5CP05493A
Stepanov AG, Arzumanov SS, Gabrienko AA, Parmon VN, Ivanova II, Freude D (2008) Chem Phys Chem 9(17):2559. https://doi.org/10.1002/cphc.200800569. http://doi.wiley.com/10.1002/cphc.200800569
Biscardi JA, Meitzner GD, Iglesia E (1998) J Catal 179(1):192. https://doi.org/10.1006/jcat.1998.2177. https://www.sciencedirect.com/science/article/pii/S0021951798921777
Niu X, Gao J, Miao Q, Dong M, Wang G, Fan W, Qin Z, Wang J (2014) Microporous Mesoporous Mater 197:252. https://doi.org/10.1016/j.micromeso.2014.06.027. https://www.sciencedirect.com/science/article/pii/S138718111400345X
Wang X, Xu J, Qi G, Li B, Wang C, Deng F (2013) J Phys Chem C 117(8):4018. https://doi.org/10.1021/jp310872a. http://pubs.acs.org/doi/10.1021/jp310872a
Smeets PJ, Woertink JS, Sels BF, Solomon EI, Schoonheydt RA (2010) Inorg Chem 49(8):3573. https://doi.org/10.1021/ic901814f. http://pubs.acs.org/doi/abs/10.1021/ic901814f
Woertink JS, Smeets PJ, Groothaert MH, Vance MA, Sels BF, Schoonheydt RA, Solomon EI (2009) Proc Natl Acad Sci USA 106(45):18908. https://doi.org/10.1073/pnas.0910461106. http://www.ncbi.nlm.nih.gov/pubmed/19864626, www.pubmedcentral.nih.gov/articlerender.fcgi?artid=PMC2776445
Selvaraj T, Rajalingam R, Balasubramanian V (2018) Appl Surf Sci 434:781. https://doi.org/10.1016/j.apsusc.2017.11.011. https://www.sciencedirect.com/science/article/pii/S0169433217332282?via%3Dihub
Mitoraj M, Michalak A (2007) J Mol Model 13(2):347. https://doi.org/10.1007/s00894-006-0149-4. http://link.springer.com/10.1007/s00894-006-0149-4
Michalak A, Mitoraj M, Ziegler T (2008) J Phys Chem A 112(9):1933. https://doi.org/10.1021/jp075460u. https://pubs.acs.org/doi/abs/10.1021/jp075460u
Ziegler T, Rauk A (1979) Inorg Chem 18(6):1558. https://doi.org/10.1021/ic50196a034. http://pubs.acs.org/doi/abs/10.1021/ic50196a034
M. Radoń. Natorbs (v. 0.3)—utility for computing natural (spin) orbitals and natural orbitals for chemical valence. http://www.chemia.uj.edu.pl/~mradon/natorbs
Pietrzyk P, Sojka Z, Dzwigaj S, Che M (2007) J Am Chem Soc 129(46):14174. https://doi.org/10.1021/ja076689q. https://pubs.acs.org/doi/abs/10.1021/ja076689q
Pietrzyk P, Piskorz W, Sojka Z, Broclawik E (2003) J Phys Chem B 107(25):6105. https://doi.org/10.1021/jp034173x
Broclawik E, Datka J, Gil B, Piskorz W, Kozyra P (2000) Topics Catal 11(1–4):335. https://doi.org/10.1023/a:1027235511555. http://link.springer.com/10.1023/A:1027235511555
Uzunova EL, Göltl F, Kresse G, Hafner J (2009) J Phys Chem C 113(13):5274. https://doi.org/10.1021/jp809927k. http://pubs.acs.org/doi/10.1021/jp809927k
Davidová M, Nachtigallová D, Nachtigall P, Sauer J (2004) J Phys Chem B 108(36):13674. https://doi.org/10.1021/jp0478007. https://pubs.acs.org/doi/abs/10.1021/jp0478007
Rejmak P, Broclawik E, Góra-Marek K, Radoń M, Datka J (2008) J Phys Chem C 112(46):17998. https://doi.org/10.1021/jp8042686. http://pubs.acs.org/doi/10.1021/jp8042686
Izquierdo R, Rodríguez LJ, Añez R, Sierraalta A (2011) J Mol Catal A Chem 348(1–2):55. https://doi.org/10.1016/j.molcata.2011.07.018. https://www.sciencedirect.com/science/article/pii/S1381116911003189
Göltl F, Hafner J (2012) J Chem Phys 136(6):64501. https://doi.org/10.1063/1.3676410. http://aip.scitation.org/doi/10.1063/1.3676410
Heyden A, Peters B, Bell AT, Keil FJ (2005) J Phys Chem B 109(5):1857. https://doi.org/10.1021/jp040549a. https://pubs.acs.org/doi/abs/10.1021/jp040549a
Kozyra P, Piskorz W (2015) Phys Chem Chem Phys PCCP 17(20):13267. https://doi.org/10.1039/c4cp05932h. http://www.ncbi.nlm.nih.gov/pubmed/25920323
Broclawik E, Załucka J, Kozyra P, Mitoraj M, Datka J (2010) J Phys Chem C 114(21):9808. https://doi.org/10.1021/jp1002676. http://pubs.acs.org/doi/10.1021/jp1002676
Kozyra P, Załucka J, Mitoraj M, Brocławik E, Datka J (2008) Catal Lett 126(3–4):241. https://doi.org/10.1007/s10562-008-9620-4. http://link.springer.com/10.1007/s10562-008-9620-4
Kozyra P, Radon M, Datka J, Broclawik E (2012) Struct Chem 23(5):1349. https://doi.org/10.1007/s11224-012-0050-y. http://link.springer.com/10.1007/s11224-012-0050-y
Radoń M, Kozyra P, Stȩpniewski A, Datka J, Broclawik E (2013) Can J Chem 91(7):538. https://doi.org/10.1139/cjc-2012-0536. http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2012-0536
Sierka M, Sauer J (2000) J Chem Phys 112(16):6983. https://doi.org/10.1063/1.481296. https://aip.scitation.org/doi/10.1063/1.481296
Pietrzyk P, Zasada F, Piskorz W, Kotarba A, Sojka Z (2007) Catal Today 119(1–4):219. https://doi.org/10.1016/j.cattod.2006.08.054. https://www.sciencedirect.com/science/article/pii/S0920586106005256?via%3Dihub
Dubkov K, Ovanesyan N, Shteinman A, Starokon E, Panov G (2002) J Catal 207(2):341. https://doi.org/10.1006/JCAT.2002.3552. https://www.sciencedirect.com/science/article/pii/S0021951702935529?via%3Dihub
Starokon EV, Parfenov MV, Arzumanov SS, Pirutko LV, Stepanov AG, Panov GI (2013) J Catal 300:47. https://doi.org/10.1016/J.JCAT.2012.12.030. https://www.sciencedirect.com/science/article/pii/S002195171200423X
Xu J, Armstrong RD, Shaw G, Dummer NF, Freakley SJ, Taylor SH, Hutchings GJ (2016) Catal Today 270:93. https://doi.org/10.1016/J.CATTOD.2015.09.011. https://www.sciencedirect.com/science/article/pii/S0920586115005659
Park KS, Kim JH, Park SH, Moon DJ, Roh HS, Chung CH, Um SH, Choi JH, Bae JW (2017) J Mol Catal A Chem 426:130. https://doi.org/10.1016/J.MOLCATA.2016.11.008. https://www.sciencedirect.com/science/article/pii/S1381116916304824
Kletnieks PW, Liang AJ, Craciun R, Ehresinann JO, Marcus DM, Bhirud VA, Klaric MM, Hayman MJ, Guenther DR, Bagatchenko OP, Dixon DA, Gates BC, Haw JF (2007) Chem Eur J 13(26):7294. https://doi.org/10.1002/chem.200700721. http://doi.wiley.com/10.1002/chem.200700721
Archipov T, Santra S, Ene AB, Stoll H, Rauhut G, Roduner E (2009) J Phys Chem C 113(10):4107. https://doi.org/10.1021/jp805976a. http://pubs.acs.org/doi/10.1021/jp805976a
Xiao J, Wei J (1992) Chem Eng Sci 47(5):1123. https://doi.org/10.1016/0009-2509(92)80236-6. https://www.sciencedirect.com/science/article/pii/0009250992802366
Xiao J, Wei J (1992) Chem Eng Sci 47(5):1143. https://doi.org/10.1016/0009-2509(92)80237-7. https://www.sciencedirect.com/science/article/pii/0009250992802377
Song L, Sun Z, Duan L, Gui J, McDougall GS (2007) Microporous Mesoporous Mater 104(1–3):115 https://doi.org/10.1016/j.micromeso.2007.01.015. https://www.sciencedirect.com/science/article/pii/S1387181107000418
Gonçalves CV, Cardoso D (2008) Microporous Mesoporous Mater 116(1–3):352. https://doi.org/10.1016/j.micromeso.2008.04.022. https://www.sciencedirect.com/science/article/pii/S138718110800200X
Abdelrasoul A, Zhang H, Cheng CH, Doan H (2017) Microporous Mesoporous Mater 242:294. https://doi.org/10.1016/j.micromeso.2017.01.038. https://www.sciencedirect.com/science/article/pii/S1387181117300380
Yoshino H, Ohnishi CH, Hosokawa S, Wada K, Inoue M (2011) J Mater Sci 46(3):797. https://doi.org/10.1007/s10853-010-4818-4. http://link.springer.com/10.1007/s10853-010-4818-4
Wilczkowska E, Krawczyk K, Petryk J, Sobczak JW, Kaszkur Z (2010) Appl Catal A Gen 389(1–2):165. https://doi.org/10.1016/j.apcata.2010.09.016. http://linkinghub.elsevier.com/retrieve/pii/S0926860X10006708
Amrousse R, Tsutsumi A, Bachar A, Lahcene D (2013) Appl Catal A Gen 450:253. https://doi.org/10.1016/j.apcata.2012.10.036. http://linkinghub.elsevier.com/retrieve/pii/S0926860X12006849
Li WY, Xu LN, Chen J (2005) Adv Funct Mater 15(5):851. https://doi.org/10.1002/adfm.200400429. http://doi.wiley.com/10.1002/adfm.200400429
Woodhouse M, Herman GS, Parkinson BA (2005) Chem Mater 17(17):4318. https://doi.org/10.1021/cm050546q. http://pubs.acs.org/doi/abs/10.1021/cm050546q
Wang G, Liu H, Horvat J, Wang B, Qiao S, Park J, Ahn H (2010) Chem A Eur J 16(36):11020. https://doi.org/10.1002/chem.201000562. http://doi.wiley.com/10.1002/chem.201000562
Fu L, Liu Z, Liu Y, Han B, Hu P, Cao L, Zhu D (2005) Adv Mater 17(2):217. https://doi.org/10.1002/adma.200400833. http://doi.wiley.com/10.1002/adma.200400833
Zasada F, Stelmachowski P, Maniak G, Paul JF, Kotarba A, Sojka Z (2009) Catal Lett 127(1–2):126. https://doi.org/10.1007/s10562-008-9655-6. http://link.springer.com/10.1007/s10562-008-9655-6
Stelmachowski P, Zasada F, Maniak G, Granger P, Inger M, Wilk M, Kotarba A, Sojka Z (2009) Catal Lett 130(3–4):637. https://doi.org/10.1007/s10562-009-0014-z. http://link.springer.com/10.1007/s10562-009-0014-z
Piskorz W, Zasada F, Stelmachowski P, Kotarba A, Sojka Z (2008) Catal Today 137(2–4):418. https://doi.org/10.1016/j.cattod.2008.02.027
Karásková K, Obalová L, Jirátová K, Kovanda F (2010) Chem Eng J 160(2):480. https://doi.org/10.1016/j.cej.2010.03.058. http://linkinghub.elsevier.com/retrieve/pii/S1385894710002949
Qiu Y, Yang S, Deng H, Jin L, Li W (2010) J Mater Chem 20(21):4439. https://doi.org/10.1039/c0jm00101e. http://xlink.rsc.org/?DOI=c0jm00101e
Zhou L, Zhao D, Lou XW (2012) Adv Mater 24(6):745. https://doi.org/10.1002/adma.201104407. http://doi.wiley.com/10.1002/adma.201104407
Fleet ME (1986) J Solid State Chemi 62(1):75. https://doi.org/10.1016/0022-4596(86)90218-5. http://linkinghub.elsevier.com/retrieve/pii/0022459686902185
Sickafus KE, Wills JM, Grimes NW (2004) J Am Ceram Soc 82(12):3279. https://doi.org/10.1111/j.1151-2916.1999.tb02241.x. http://doi.wiley.com/10.1111/j.1151-2916.1999.tb02241.x
Paudel TR, Zakutayev A, Lany S, D’Avezac M, Zunger A (2011) Adv Funct Mater 21(23):4493. https://doi.org/10.1002/adfm.201101469. http://doi.wiley.com/10.1002/adfm.201101469
Rabe KM (2010) Annu Rev Condens Matter Phys 1(1):211. https://doi.org/10.1146/annurev-conmatphys-070909-103932. http://www.annualreviews.org/doi/10.1146/annurev-conmatphys-070909-103932
Cohen AJ, Mori-Sanchez P, Yang W (2008) Science 321(5890):792. https://doi.org/10.1126/science.1158722. http://www.sciencemag.org/cgi/doi/10.1126/science.1158722
Qiao L, Xiao HY, Meyer HM, Sun JN, Rouleau CM, Puretzky AA, Geohegan DB, Ivanov IN, Yoon M, Weber WJ, Biegalski MD (2013) J Mater Chem C 1(31):4628. https://doi.org/10.1039/c3tc30861h. http://xlink.rsc.org/?DOI=c3tc30861h
Selcuk S, Selloni A (2015) J Phys Chem C 119(18):9973. https://doi.org/10.1021/acs.jpcc.5b02298. http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b02298
Wang L, Maxisch T, Ceder G (2006) Phys Rev B Conden Matter Mater Phys 73(19):195107. https://doi.org/10.1103/PhysRevB.73.195107. https://link.aps.org/doi/10.1103/PhysRevB.73.195107
O’Brien CJ, Rák Z, Brenner DW (2013) J Phys Condens Matter 25(44):445008. https://doi.org/10.1088/0953-8984/25/44/445008. http://stacks.iop.org/0953-8984/25/i=44/a=445008?key=crossref.24ee6c1a77b9ba202f63e7419ccf1d0e
Montoya A, Haynes BS (2011) Chem Phys Lett 502(1–3):63. https://doi.org/10.1016/j.cplett.2010.12.015. http://linkinghub.elsevier.com/retrieve/pii/S000926141001599X
Chen J, Wu X, Selloni A (2011) Phys Rev B 83(24):245204. https://doi.org/10.1103/PhysRevB.83.245204. https://link.aps.org/doi/10.1103/PhysRevB.83.245204
Wu Z, Cohen RE, Singh DJ (2004) Phys Rev B 70(10):104112. https://doi.org/10.1103/PhysRevB.70.104112. https://link.aps.org/doi/10.1103/PhysRevB.70.104112
Koch W, Holthausen MC (2001) A chemist’s guide to density functional theory. Wiley-VCH Verlag GmbH, Weinheim. FRG. https://doi.org/10.1002/3527600043. http://doi.wiley.com/10.1002/3527600043
Koo HJ, Whangbo MH (2008) Inorg Chem 47(11):4779. https://doi.org/10.1021/ic800216j. http://pubs.acs.org/doi/abs/10.1021/ic800216j
Wei SH, Zunger A (1993) Phys Rev B 48(9):6111. https://doi.org/10.1103/PhysRevB.48.6111. https://link.aps.org/doi/10.1103/PhysRevB.48.6111
Rodriguez-Fortea A, Llunell M, Alemany P, Canadell E (2009) Inorg Chem 48(13):5779. https://doi.org/10.1021/ic900105u. http://pubs.acs.org/doi/abs/10.1021/ic900105u
Piskunov S, Kotomin EA, Heifets E, Maier J, Eglitis RI, Borstel G (2005) Surf Sci 575(1–2):75. https://doi.org/10.1016/j.susc.2004.11.008. http://linkinghub.elsevier.com/retrieve/pii/S0039602804014414
Wahl R, Vogtenhuber D, Kresse G (2008) Phys Rev B Condens Matter Mater Phys 78(10):104116. https://doi.org/10.1103/PhysRevB.78.104116. https://link.aps.org/doi/10.1103/PhysRevB.78.104116
Kvyatkovskii OE, Karadag F, Mamedov A, Zakharov GA (2004) Phys Solid State 46(9):1717. https://doi.org/10.1134/1.1799192. http://link.springer.com/10.1134/1.1799192
Zhao Q, Yan Z, Chen C, Chen J (2017) Chem Rev 117(15):10121. https://doi.org/10.1021/acs.chemrev.7b00051. http://pubs.acs.org/doi/10.1021/acs.chemrev.7b00051
Zasada F, Piskorz W, Stelmachowski P, Kotarba A, Paul JF, Płociński T, Kurzydłowski KJ, Sojka Z (2011) J Phys Chem C 115(14):6423. https://doi.org/10.1021/jp200581s
Lazzeri M, Thibaudeau P (2006) Phys Rev B Condens Matter Mater Phys 74(14):140301. https://doi.org/10.1103/PhysRevB.74.140301. https://link.aps.org/doi/10.1103/PhysRevB.74.140301
Fang CM, de Wijs GA, Loong CK, de With G (2007) J Mater Chem 17(46):4908. https://doi.org/10.1039/b706814j. http://xlink.rsc.org/?DOI=b706814j
López-Moreno S, Romero AH, Rodríguez-Hernandez P, Muñoz A (2009) High Press Res 29(4):573. https://doi.org/10.1080/08957950903474635. http://www.tandfonline.com/doi/abs/10.1080/08957950903474635
Ono S, Brodholt JP, Price GD (2008) Phys Chem Miner 35(7):381. https://doi.org/10.1007/s00269-008-0231-9. http://link.springer.com/10.1007/s00269-008-0231-9
Ding Y, Xu L, Chen C, Shen X, Suib SL (2008) J Phys Chem C 112(22):8177. https://doi.org/10.1021/jp0773839. http://pubs.acs.org/doi/10.1021/jp0773839
Feng J, Zeng HC (2003) Chem Mater 15(14):2829. https://doi.org/10.1021/cm020940d. http://pubs.acs.org/doi/abs/10.1021/cm020940d
Xie X, Li Y, Liu ZQ, Haruta M, Shen W (2009) Nature 458(7239):746. https://doi.org/10.1038/nature07877. http://www.nature.com/articles/nature07877
Xiao J, Kuang Q, Yang S, Xiao F, Wang S, Guo L (2013) Sci Rep 3(1):2300. https://doi.org/10.1038/srep02300. http://www.nature.com/articles/srep02300
Hu L, Peng Q, Li Y (2008) J Am Chem Soc 130(48):16136. https://doi.org/10.1021/ja806400e. http://pubs.acs.org/doi/abs/10.1021/ja806400e
Yu X, Huo CF, Li YW, Wang J, Jiao H (2012) Surf Sci 606(9–10):872. https://doi.org/10.1016/j.susc.2012.02.003. http://linkinghub.elsevier.com/retrieve/pii/S0039602812000544
Zasada F, Piskorz W, Cristol S, Paul JF, Kotarba A, Sojka Z (2010) J Phys Chem C 114(50):22245. https://doi.org/10.1021/jp109264b
Zasada F, Gryboś J, Indyka P, Piskorz W, Kaczmarczyk J, Sojka Z (2014) J Phys Chem C 118(33):19085. https://doi.org/10.1021/jp503737p. http://pubs.acs.org/doi/abs/10.1021/jp503737p
Takita Y, Tashiro T, Saito Y, Hori F (1986) J Catal 97(1):25. https://doi.org/10.1016/0021-9517(86)90033-3. http://linkinghub.elsevier.com/retrieve/pii/0021951786900333
Maniak G, Stelmachowski P, Kotarba A, Sojka Z, Rico-Pérez V, Bueno-López A (2013) Appl Catal B Environ 136–137:302. https://doi.org/10.1016/j.apcatb.2013.01.068. http://linkinghub.elsevier.com/retrieve/pii/S0926337313001045
Zasada F, Piskorz W, Sojka Z (2015) J Phys Chem C 119:33. https://doi.org/10.1021/acs.jpcc.5b05136
Zasada F, Piskorz W, Janas J, Gryboś J, Indyka P, Sojka Z (2015) ACS Catal 5(11):6879. https://doi.org/10.1021/acscatal.5b01900
Hashim AH, Zayed AOH, Zain SM, Lee VS, Said SM (2018) Appl Surf Sci 427:1090. https://doi.org/10.1016/j.apsusc.2017.09.085. http://linkinghub.elsevier.com/retrieve/pii/S0169433217327344
Zasada F, Piskorz W, Janas J, Budiyanto E, Sojka Z (2017) J Phys Chem C 121(43):24128. https://doi.org/10.1021/acs.jpcc.7b09597
Shojaee K, Montoya A, Haynes BS (2013) Comput Mater Sci 72:15. https://doi.org/10.1016/j.commatsci.2013.02.001. http://linkinghub.elsevier.com/retrieve/pii/S0927025613000505
Zasada F, Gryboś J, Piskorz W, Sojka Z (2018) J Phys Chem C 122:5. https://doi.org/10.1021/acs.jpcc.7b11869
Chen J, Selloni A (2012) Phys Rev B Condens Matter Mater Phys 85(8):085306. https://doi.org/10.1103/PhysRevB.85.085306. https://link.aps.org/doi/10.1103/PhysRevB.85.085306
Vaz C, Wang HQ, Ahn C, Henrich V, Baykara M, Schwendemann T, Pilet N, Albers B, Schwarz U, Zhang L, Zhu Y, Wang J, Altman E (2009) Surf Sci 603(2):291. https://doi.org/10.1016/j.susc.2008.11.022. http://linkinghub.elsevier.com/retrieve/pii/S0039602808008054
Chen D, Chen C, Baiyee ZM, Shao Z, Ciucci F (2015) Chem Rev 115(18):9869. https://doi.org/10.1021/acs.chemrev.5b00073. http://pubs.acs.org/doi/10.1021/acs.chemrev.5b00073
Uchaker E, Cao G (2015) Chem Asian J 10(8):1608. https://doi.org/10.1002/asia.201500401. http://doi.wiley.com/10.1002/asia.201500401
Zasada F, Janas J, Piskorz W, Gorczyńska M, Sojka Z (2017) ACS Catal 7(4):2853. https://doi.org/10.1021/acscatal.6b03139
Uusi-Esko K, Rautama EL, Laitinen M, Sajavaara T, Karppinen M (2010) Chem Mater 22(23):6297. https://doi.org/10.1021/cm102003y. http://pubs.acs.org/doi/abs/10.1021/cm102003y
Kaczmarczyk J, Zasada F, Janas J, Indyka P, Piskorz W, Kotarba A, Sojka Z (2016) ACS Catal 6(2):1235. https://doi.org/10.1021/acscatal.5b02642
Omata K, Takada T, Kasahara S, Yamada M (1996) Appl Catal A Gen 146(2):255. https://doi.org/10.1016/S0926-860X(96)00151-2. http://linkinghub.elsevier.com/retrieve/pii/S0926860X96001512
Yan L, Ren T, Wang X, Gao Q, Ji D, Suo J (2003) Catal Commun 4(10):505. https://doi.org/10.1016/S1566-7367(03)00131-6. http://linkinghub.elsevier.com/retrieve/pii/S1566736703001316
Ohnishi C, Asano K, Iwamoto S, Chikama K, Inoue M (2007) Catal Today 120(2):145. https://doi.org/10.1016/j.cattod.2006.07.042. http://linkinghub.elsevier.com/retrieve/pii/S0920586106004731
Asano K, Ohnishi C, Iwamoto S, Shioya Y, Inoue M (2008) Appl Catal B Environ 78(3–4):242. https://doi.org/10.1016/j.apcatb.2007.09.016. http://linkinghub.elsevier.com/retrieve/pii/S0926337307002901
Wang HF, Kavanagh R, Guo YL, Guo Y, Lu G, Hu P (2012) J Catal 296:110. https://doi.org/10.1016/j.jcat.2012.09.005. http://linkinghub.elsevier.com/retrieve/pii/S0021951712002849
Wang YG, Yang XF, Li J (2016) Chin J Catal 37(1):193. https://doi.org/10.1016/S1872-2067(15)60969-X. http://linkinghub.elsevier.com/retrieve/pii/S187220671560969X
Xu XL, Yang E, Li JQ, Li Y, Chen WK (2009) Chemcatchem 1(3):384. https://doi.org/10.1002/cctc.200900115
Hu W, Lan J, Guo Y, Cao XM, Hu P (2016) ACS Catal 6(8):5508. https://doi.org/10.1021/acscatal.6b01080. http://pubs.acs.org/doi/10.1021/acscatal.6b01080
Wang Y, Yang X, Hu L, Li Y, Li J (2014) Chin J Catal 35(4):462. https://doi.org/10.1016/S1872-2067(14)60043-7. http://linkinghub.elsevier.com/retrieve/pii/S1872206714600437
Lv CQ, Liu C, Wang GC (2014) Catal Commun 45:83. https://doi.org/10.1016/j.catcom.2013.10.039. http://linkinghub.elsevier.com/retrieve/pii/S156673671300410X
Zou CY, Ji W, Shen Z, Tang Q, Fan M (2018) Appl Surf Sci 442:778. https://doi.org/10.1016/j.apsusc.2018.02.037. http://linkinghub.elsevier.com/retrieve/pii/S0169433218303805
Shojaee K, Haynes BS, Montoya A (2014) Appl Surf Sci 316(1):355. https://doi.org/10.1016/j.apsusc.2014.08.021. http://linkinghub.elsevier.com/retrieve/pii/S016943321401753X
Shojaee K, Haynes BS, Montoya A (2017) Proc Combust Inst 36(3):4365. https://doi.org/10.1016/j.proci.2016.06.100. http://linkinghub.elsevier.com/retrieve/pii/S1540748916301584
Shi X, Bernasek SL, Selloni A (2017) J Phys Chem C 121(7):3929. https://doi.org/10.1021/acs.jpcc.6b12005. http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b12005
Kondratenko EV, Pérez-Ramírez J (2007) Catal Today 121(3–4):197. https://doi.org/10.1016/j.cattod.2006.08.066. http://linkinghub.elsevier.com/retrieve/pii/S092058610600589X
Yakovlev AL, Zhidomirov GM, van Santen RA (2001) Catal Lett 75(1/2):45. https://doi.org/10.1023/A:1016692419859. http://link.springer.com/10.1023/A:1016692419859
Drago RS, Jurczyk K, Kob N (1997) Appl Catal B Environ 13(1):69. https://doi.org/10.1016/S0926-3373(96)00088-4. http://linkinghub.elsevier.com/retrieve/pii/S0926337396000884
Scagnelli A, Valentin CD, Pacchioni G (2006) Surf Sci 600(2):386. https://doi.org/10.1016/j.susc.2005.10.048. http://linkinghub.elsevier.com/retrieve/pii/S0039602805012264
Stelmachowski P, Maniak G, Kotarba A, Sojka Z (2009) Catal Commun 10(7):1062. https://doi.org/10.1016/j.catcom.2008.12.057. http://linkinghub.elsevier.com/retrieve/pii/S1566736709000120
Maniak G, Stelmachowski P, Zasada F, Piskorz W, Kotarba A, Sojka Z (2011) Catal Today 176(1):369. https://doi.org/10.1016/j.cattod.2010.11.043
Lu J, Song J, Niu H, Pan L, Zhang X, Wang L, Zou JJ (2016) Appl Surf Sci 371:61. https://doi.org/10.1016/j.apsusc.2016.02.209. http://linkinghub.elsevier.com/retrieve/pii/S0169433216303968
Si C, Wang Y, Zhang J, Gao H, Lv L, Han L, Zhang Z (2016) Nano Energy 23:105. https://doi.org/10.1016/j.nanoen.2016.03.012. http://linkinghub.elsevier.com/retrieve/pii/S2211285516300234
Si C, Zhang Y, Zhang C, Gao H, Ma W, Lv L, Zhang Z (2017) Electrochim Acta 245:829. https://doi.org/10.1016/j.electacta.2017.06.029. http://linkinghub.elsevier.com/retrieve/pii/S0013468617312677
Obalová L, Karásková K, Jirátová K, Kovanda F (2009) Appl Catal B Environ 90(1–2):132. https://doi.org/10.1016/j.apcatb.2009.03.002. http://linkinghub.elsevier.com/retrieve/pii/S0926337309000939
PalDey S, Gedevanishvili S, Zhang W, Rasouli F (2005) Appl Catal B Environ 56(3):241. https://doi.org/10.1016/j.apcatb.2004.09.013. http://linkinghub.elsevier.com/retrieve/pii/S0926337304005569
Wang S, Ding Z, Wang X (2015) Chem Commun 51(8):1517. https://doi.org/10.1039/C4CC07225A. http://xlink.rsc.org/?DOI=C4CC07225A
Walter MG, Warren EL, McKone JR, Boettcher SW, Mi Q, Santori EA, Lewis NS (2010) Chem Rev 110(11):6446. https://doi.org/10.1021/cr1002326. http://pubs.acs.org/doi/abs/10.1021/cr1002326
Kang D, Kim TW, Kubota SR, Cardiel AC, Cha HG, Choi KS (2015) Chem Rev 115(23):12839. https://doi.org/10.1021/acs.chemrev.5b00498. http://pubs.acs.org/doi/10.1021/acs.chemrev.5b00498
Martin A, Luck F, Armbruster U, Patria L, Radnik J, Schneider M (2005) Topics Catal 33(1–4):155. https://doi.org/10.1007/s11244-005-2522-4. http://link.springer.com/10.1007/s11244-005-2522-4
Liu P, He H, Wei G, Liang X, Qi F, Tan F, Tan W, Zhu J, Zhu R (2016) Appl Catal B Environ 182:476. https://doi.org/10.1016/j.apcatb.2015.09.055. http://linkinghub.elsevier.com/retrieve/pii/S0926337315301818
Chen J, Shi W, Yang S, Arandiyan H, Li J (2011) J Phys Chem C 115(35):17400. https://doi.org/10.1021/jp202958b. http://pubs.acs.org/doi/10.1021/jp202958b
Anu Prathap M, Srivastava R (2013) Nano Energy 2(5):1046. https://doi.org/10.1016/j.nanoen.2013.04.003. http://linkinghub.elsevier.com/retrieve/pii/S2211285513000645
Sun S, Zhou Y, Hu B, Zhang Q, Xu ZJ (2016) J Electrochem Soc 163(2):H99. https://doi.org/10.1149/2.0761602jes. http://jes.ecsdl.org/lookup/doi/10.1149/2.0761602jes
Zhu X, Zhao H, Niu X, Liu T, Shi L, Lan M (2016) Microchim Acta 183(8):2431. https://doi.org/10.1007/s00604-016-1887-3. http://link.springer.com/10.1007/s00604-016-1887-3
Periyasamy S, Subramanian P, Levi E, Aurbach D, Gedanken A, Schechter A (2016) ACS Appl Mater Interf 8(19):12176. https://doi.org/10.1021/acsami.6b02491. http://pubs.acs.org/doi/10.1021/acsami.6b02491
Alizadeh-Gheshlaghi E, Shaabani B, Khodayari A, Azizian-Kalandaragh Y, Rahimi R (2012) Powder Technol 217:330. https://doi.org/10.1016/j.powtec.2011.10.045. http://linkinghub.elsevier.com/retrieve/pii/S0032591011005882
Cui B, Lin H, Liu YZ, Li JB, Sun P, Zhao XC, Liu CJ (2009) J Phys Chem C 113(32):14083. https://doi.org/10.1021/jp900028t. https://pubs.acs.org/doi/10.1021/jp900028t
Blum RP, Niehus H, Hucho C, Fortrie R, Ganduglia-Pirovano MV, Sauer J, Shaikhutdinov S, Freund HJ (2007) Phys Rev Lett 99(22):226103. https://doi.org/10.1103/PhysRevLett.99.226103. https://link.aps.org/doi/10.1103/PhysRevLett.99.226103
Haber J, Witko M, Tokarz R (1997) Appl Catal A Gen 157(1–2):3. https://doi.org/10.1016/S0926-860X(97)00017-3. http://linkinghub.elsevier.com/retrieve/pii/S0926860X97000173
Surnev S, Ramsey MG, Netzer FP (2003) Prog Surf Sci 73(4–8):117. https://doi.org/10.1016/j.progsurf.2003.09.001. http://linkinghub.elsevier.com/retrieve/pii/S0079681603000947
Bahlawane N, Lenoble D (2014) Chem Vapor Depos 20(7-8-9):299. https://doi.org/10.1002/cvde.201400057. http://doi.wiley.com/10.1002/cvde.201400057
Gavrilyuk A, Tritthart U, Gey W (2011) Phys Chem Chem Phys 13(20):9490. https://doi.org/10.1039/c0cp02201b. http://xlink.rsc.org/?DOI=c0cp02201b
Lamsal C, Ravindra NM (2013) J Mater Sci 48(18):6341. https://doi.org/10.1007/s10853-013-7433-3. http://link.springer.com/10.1007/s10853-013-7433-3
Yang J, Lan T, Liu J, Song Y, Wei M (2013) Electrochim Acta 105:489. https://doi.org/10.1016/j.electacta.2013.05.023. http://linkinghub.elsevier.com/retrieve/pii/S0013468613009274
Perera SD, Rudolph M, Mariano RG, Nijem N, Ferraris JP, Chabal YJ, Balkus KJ (2013) Nano Energy 2(5):966. https://doi.org/10.1016/j.nanoen.2013.03.018. http://linkinghub.elsevier.com/retrieve/pii/S2211285513000530
Yeager MP, Du W, Bishop B, Sullivan M, Xu W, Su D, Senanayake SD, Hanson J, Teng X (2013) Chem Sus Chem 6(12):2231. https://doi.org/10.1002/cssc.201300480. http://doi.wiley.com/10.1002/cssc.201300480
Su D, Wang G (2013) ACS Nano 7(12):11218. https://doi.org/10.1021/nn405014d. http://pubs.acs.org/doi/10.1021/nn405014d
Glynn C, Thompson D, Paez J, Collins G, Benavente E, Lavayen V, Yutronic N, Holmes JD, González G, O’Dwyer C (2013) J Mater Chem C 1(36):5675. https://doi.org/10.1039/c3tc31104j. http://xlink.rsc.org/?DOI=c3tc31104j
Chebout K, Iratni A, Bouremana A, Sam S, Keffous A, Gabouze N (2013) Solid State Ion 253:164. https://doi.org/10.1016/j.ssi.2013.09.055. http://linkinghub.elsevier.com/retrieve/pii/S0167273813004694
Modafferi V, Panzera G, Donato A, Antonucci P, Cannilla C, Donato N, Spadaro D, Neri G (2012) Sens Actuators B Chem 163(1):61. https://doi.org/10.1016/j.snb.2012.01.007. http://linkinghub.elsevier.com/retrieve/pii/S0925400512000305
Sobolev VI, Danilevich EV, Koltunov KY (2013) Kinet Catal 54(6):730. https://doi.org/10.1134/S0023158413060128. http://link.springer.com/10.1134/S0023158413060128
Abazari R, Sanati S, Saghatforoush LA (2014) Chem Eng J 236:82. https://doi.org/10.1016/j.cej.2013.09.056. http://linkinghub.elsevier.com/retrieve/pii/S1385894713012497
Enjalbert R, Galy J (1986) Acta Crystallogr Sect C Cryst Struct Commun 42(11):1467. https://doi.org/10.1107/S0108270186091825. http://scripts.iucr.org/cgi-bin/paper?S0108270186091825
Wachs IE (2013) Dalton Trans 42(33):11762. https://doi.org/10.1039/c3dt50692d. http://xlink.rsc.org/?DOI=c3dt50692d
Carrero CA, Schloegl R, Wachs IE, Schomaecker R (2014) ACS Catal 4(10):3357. https://doi.org/10.1021/cs5003417. http://pubs.acs.org/doi/10.1021/cs5003417
Guerrero-Pérez MO (2017) Catal Today 285:226. https://doi.org/10.1016/j.cattod.2017.01.037. https://www.sciencedirect.com/science/article/pii/S0920586117300378
Wachs IE (2005) Catal Today 100(1–2):79. https://doi.org/10.1016/j.cattod.2004.12.019. http://linkinghub.elsevier.com/retrieve/pii/S0920586104008077
Guerrero-Pérez MO, Wachs IE (2016) Catal Today 277:201. https://doi.org/10.1016/j.cattod.2016.09.031. http://linkinghub.elsevier.com/retrieve/pii/S0920586116305867
Hermann K, Witko M, Druzinic R, Tokarz R (2001) Appl Phys A Mater Sci Process 72(4):429. https://doi.org/10.1007/s003390100756. http://link.springer.com/10.1007/s003390100756
Haber J (1992) in new developments. In: Ruiz P, Delmon B (eds) Selective oxidation by heterogeneous catalysis. Elsevier Science Publishers B.V, Amsterdam, pp 279–304
Tilley RJD (1983) Surface properties and catalysis by non-metals. D. Reidel Publishing Company, Dordrecht/Boston/Lancaster. https://doi.org/10.1007/978-94-009-7160-8. http://link.springer.com/10.1007/978-94-009-7160-8
Bartholomew CH, Farrauto RJ (2010) Fundamentals of industrial catalytic processes 2nd edn. Wiley Inc., Hoboken, NJ, USA. https://doi.org/10.1002/9780471730071. http://doi.wiley.com/10.1002/9780471730071
Schlosser EG (1971) Angewandte Chemie 83(20):812. https://doi.org/10.1002/ange.19710832023. http://doi.wiley.com/10.1002/ange.19710832023
Wachs IE, Weckhuysen BM (1997) Appl Catal A Gen 157(1–2):67. https://doi.org/10.1016/S0926-860X(97)00021-5. http://linkinghub.elsevier.com/retrieve/pii/S0926860X97000215
Weissermel K, Arpe HJ (1978) Industrial organic chemistry: important raw materials and intermediates. Verlag Chemie, Weinheim, New York
Kong M, Liu Q, Wang X, Ren S, Yang J, Zhao D, Xi W, Yao L (2015) Catal Commun 72:121. https://doi.org/10.1016/j.catcom.2015.09.029. http://linkinghub.elsevier.com/retrieve/pii/S156673671530090X
Yu Y, He C, Chen J, Yin L, Qiu T, Meng X (2013) Catal Commun 39:78. https://doi.org/10.1016/j.catcom.2013.05.010ShortCommunication. http://linkinghub.elsevier.com/retrieve/pii/S1566736713001775
Lomnicki S, Lichtenberger J, Xu Z, Waters M, Kosman J, Amiridis MD (2003) Appl Catal B Environ 46(1):105. https://doi.org/10.1016/S0926-3373(03)00215-7. http://linkinghub.elsevier.com/retrieve/pii/S0926337303002157
Høj M, Jensen AD, Grunwaldt JD (2013) Appl Catal A: Gen 451:207. https://doi.org/10.1016/j.apcata.2012.09.037. http://linkinghub.elsevier.com/retrieve/pii/S0926860X12006308
Due-Hansen J, Boghosian S, Kustov A, Fristrup P, Tsilomelekis G, Ståhl K, Christensen CH, Fehrmann R (2007) J Catal 251(2):459. https://doi.org/10.1016/j.jcat.2007.07.016. http://linkinghub.elsevier.com/retrieve/pii/S0021951707002862
Kempf JY, Silvi B, Dietrich A, Catlow CRA, Maigret B (1993) Chem Mater 5(5):641. https://doi.org/10.1021/cm00029a011. http://pubs.acs.org/doi/abs/10.1021/cm00029a011
Yin X, Fahmi A, Endou A, Miura R, Gunji I, Yamauchi R, Kubo M, Chatterjee A, Miyamoto A (1998) Appl Surf Sci 130–132:539. https://doi.org/10.1016/S0169-4332(98)00111-1. http://linkinghub.elsevier.com/retrieve/pii/S0169433298001111
Chakrabarti A, Hermann K, Druzinic R, Witko M, Wagner F, Petersen M (1999) Phys Rev B 59(16):10583. https://doi.org/10.1103/PhysRevB.59.10583. https://link.aps.org/doi/10.1103/PhysRevB.59.10583
Vyboishchikov SF, Sauer J (2001) J Phys Chem A 105(37):8588. https://doi.org/10.1021/jp012294w. http://pubs.acs.org/doi/abs/10.1021/jp012294w
Costa AD, Mathieu C, Barbaux Y, Poelman H, Dalmai-Vennik G, Fiermans L (1997) Surf Sci 370(2–3):339. https://doi.org/10.1016/S0039-6028(96)00956-9. http://linkinghub.elsevier.com/retrieve/pii/S0039602896009569
Goschke RA, Vey K, Maier M, Walter U, Goering E, Klemm M, Horn S (1996) Surf Sci 348(3):305. https://doi.org/10.1016/0039-6028(95)00998-1. http://linkinghub.elsevier.com/retrieve/pii/0039602895009981
Asmis KR, Santambrogio G, Brümmer M, Sauer J (2005) Angew Chem Int Edn 44(20):3122. https://doi.org/10.1002/anie.200462894. http://doi.wiley.com/10.1002/anie.200462894
Calatayud M, Andrés J, Beltrán A (2001) J Phys Chem A 105(42):9760. https://doi.org/10.1021/jp011535x. http://pubs.acs.org/doi/abs/10.1021/jp011535x
Calatayud M, Mguig B, Minot C (2003) Surf Sci 526(3):297. https://doi.org/10.1016/S0039-6028(02)02673-0. http://linkinghub.elsevier.com/retrieve/pii/S0039602802026730
Avdeev VI, Zhidomirov GM (2005) J Struct Chem 46(4):577. https://doi.org/10.1007/s10947-006-0174-2. http://link.springer.com/10.1007/s10947-006-0174-2
Alexopoulos K, Hejduk P, Witko M, Reyniers MF, Marin GB (2010) J Phys Chem C 114(7):3115. https://doi.org/10.1021/jp910685z. http://pubs.acs.org/doi/10.1021/jp910685z
Avdeev VI, Tapilin VM (2009) J Phys Chem C 113(33):14941. https://doi.org/10.1021/jp904211a. http://pubs.acs.org/doi/10.1021/jp904211a
Deo G, Wachs I, Haber J (1994) Crit Rev Surf Chem 4:141
Coudurier G, Védrine J (2000) Catal Today 56(4):415. https://doi.org/10.1016/S0920-5861(99)00301-6. http://linkinghub.elsevier.com/retrieve/pii/S0920586199003016
Avdeev VI, Tapilin VM (2010) J Phys Chem C 114(8):3609. https://doi.org/10.1021/jp911145c. http://pubs.acs.org/doi/10.1021/jp911145c
Todorova TK, Döbler J, Sierka M, Sauer J (2009) J Phys Chem C 113(19):8336. https://doi.org/10.1021/jp811387z. http://pubs.acs.org/doi/10.1021/jp811387z
Inomata M, Miyamoto A, Murakami Y (1980) J Catal 62(1):140. https://doi.org/10.1016/0021-9517(80)90429-7. http://linkinghub.elsevier.com/retrieve/pii/0021951780904297
Volta JC, Portefaix JL (1985) Appl Catal 18(1):1. https://doi.org/10.1016/S0166-9834(00)80296-1. http://linkinghub.elsevier.com/retrieve/pii/S0166983400802961
Ono T, Numata H (1997) J Mol Catal A Chem 116(3):421. https://doi.org/10.1016/S1381-1169(96)00425-6. http://linkinghub.elsevier.com/retrieve/pii/S1381116996004256
Bielanski A, Haber J (1990) Oxygen in catalysis. Marcel Dekker, New York, NY
Sauer J, Döbler J (2004) Dalton Trans (19):3116. https://doi.org/10.1039/B402873B. http://xlink.rsc.org/?DOI=B402873B
Magg N, Giorgi JB, Schroeder T, Bäumer M, Freund HJ (2002) J Phys Chem B 106(34):8756. https://doi.org/10.1021/jp0204556. http://pubs.acs.org/doi/abs/10.1021/jp0204556
Ganduglia-Pirovano MV, Sauer J (2005) J Phys Chem B 109(1):374. https://doi.org/10.1021/jp046233k. http://dx.doi.org/10.1021/jp046233k
Słoczyński J, Grabowski R, Kozłowska A, Tokarz-Sobieraj R, Witko M (2007) J Mol Catal A Chem 277(1–2):27. https://doi.org/10.1016/j.molcata.2007.07.022. http://linkinghub.elsevier.com/retrieve/pii/S1381116907004190
Goclon J, Grybos R, Witko M, Hafner J (2009) Phys Rev B 79(7):075439. https://doi.org/10.1103/PhysRevB.79.075439. https://link.aps.org/doi/10.1103/PhysRevB.79.075439
Gilardoni F, Weber J, Baiker A (1997) J Phys Chem A 101(34):6069. https://doi.org/10.1021/jp9701606. http://pubs.acs.org/doi/abs/10.1021/jp9701606
Soyer S, Uzun A, Senkan S, Onal I (2006) Catal Today 118(3–4 SPEC. ISS.), 268. https://doi.org/10.1016/j.cattod.2006.07.033. http://linkinghub.elsevier.com/retrieve/pii/S0920586106004433
Anstrom M, Dumesic J, Topsøe NY (2002) Catal Lett 78(1–4):281. https://doi.org/10.1023/A:1014996215585
Kornelak P, Michalak A, Najbar M (2005) Catal Today 101(2):175. https://doi.org/10.1016/j.cattod.2005.01.015. http://linkinghub.elsevier.com/retrieve/pii/S0920586105000167
Szaleniec M, Drzewiecka-Matuszek A, Witko M, Hejduk P (2013) J Mol Model 19(10):4487. https://doi.org/10.1007/s00894-013-1951-4. http://link.springer.com/10.1007/s00894-013-1951-4
Gruber M, Hermann K (2013) J Chem Phys 139(24):244701. https://doi.org/10.1063/1.4849556. http://aip.scitation.org/doi/10.1063/1.4849556
Engeser M, Schröder D, Schwarz H (2005) Chem Eur J 11(20):5975. https://doi.org/10.1002/chem.200401352. http://doi.wiley.com/10.1002/chem.200401352
Gauld JW, Radom L (1997) J Am Chem Soc 119(41):9831. https://doi.org/10.1021/ja970785h. http://pubs.acs.org/doi/abs/10.1021/ja970785h
Göbke D, Romanyshyn Y, Guimond S, Sturm JM, Kuhlenbeck H, Döbler J, Reinhardt U, Ganduglia-Pirovano MV, Sauer J, Freund HJ (2009) Angew Chem Int Edn 48(20):3695. https://doi.org/10.1002/anie.200805618. http://doi.wiley.com/10.1002/anie.200805618
Acknowledgements
The present work was in part funded by the National Science Centre (grant 2016/23/B/ST4/00088). Part of the calculations were performed in the Cyfronet PL-Grid supercomputer centre in Kraków.
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Piskorz, W., Zasada, F. (2019). Catalytic Properties of Selected Transition Metal Oxides—Computational Studies. In: Broclawik, E., Borowski, T., Radoń, M. (eds) Transition Metals in Coordination Environments. Challenges and Advances in Computational Chemistry and Physics, vol 29. Springer, Cham. https://doi.org/10.1007/978-3-030-11714-6_12
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