A comparative DFT study about surface reactivity and catalytic activity of Pd- and Ni-doped BN nanosheets: NO reduction by CO molecule
- 63 Downloads
Today, the emission of poisonous gases in the atmosphere has caused many serious health and environmental problems. So, the finding of efficient methods for reducing or removing these toxic gases from the atmosphere is of great interest. The main goal of this study is to compare catalytic activity of Pd- and Ni-doped boron nitrite nanosheets (Pd-/Ni-BNNS) for the reduction of nitric oxide (NO) by CO molecule. To this aim, density functional theory (DFT) calculations are performed to calculate adsorption energies, geometric parameters, charge-transfer values, and reaction barriers. The results of DFT calculations show that the reduction of NO proceeds through a dimer mechanism. At first, two NO molecules are attached together to form (NO)2 dimer. Next, (NO)2 is decomposed into N2O and Oads species. The Oads is then removed by CO molecule: CO + Oads → CO2. All other possible reactions over these surfaces are studied in details. Our findings demonstrate that the catalytic activity of Pd-BNNS for the reduction of NO is higher than that of Ni-BNNS.
KeywordsSurface reactivity NO reduction BNNS DFT Catalysis
The authors would like to thank the “Computational Center of University of Maragheh” for its technical support of this work.
Compliance with ethical standards
Conflict of interest
The authors declare they have no conflict of interest.
- 9.Bourges P, Lunati S, Mabilon G (1998), in Stud Surf Sci Catal Elsevier vol. 116, pp. 213:222.Google Scholar
- 21.Huang C, Chen C, Zhang M, Lin L, Ye X, Lin S, Antonietti M, Wang X, (2015) Carbon-doped BN nanosheets for metal-free photoredox catalysis Nat Commun, 6Google Scholar
- 37.Esrafili MD, Asadollahi S (2018) A single Pd atom stabilized on boron-vacancy of h-BN nanosheet: a promising catalyst for CO oxidation. ChemistrySelect 3:9181–9188Google Scholar
- 39.Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery Jr. JA, Peralta JE, Ogliaro F, Bearpark MJ, Heyd J, Brothers EN, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam NJ, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, Revision A. 02, Gaussian. Inc.Google Scholar
- 40.Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Accounts 120:215–241CrossRefGoogle Scholar