Skip to main content
SpringerLink
Log in

Simulations of the Structural and Chemical Properties of Nanoporous Carbon

  • Chapter
  • First Online:
Computer-Based Modeling of Novel Carbon Systems and Their Properties

Part of the book series: Carbon Materials: Chemistry and Physics ((CMCP,volume 3))

Abstract

Nanoporous carbon (NPC) has porosity on the nanometer scale that leads to a large surface area and significantly enhanced chemical activity. These properties set NPC apart from the crystalline forms of carbon, such as graphite or diamond. However, the porous structure of NPC is very complex on the atomic scale and the actual geometry depends on the synthesis process. Large efforts have been spend on characterizing the structure of NPC synthesized under different conditions to better understand the relationship between the structure and the chemical properties of NPC. This chapter reviews these experimental and theoretical investigations and derives the common factors that can be summarized as the characteristics of NPC. A large section is devoted to the structural modeling that together with characterization experiments have provided the picture that NPC consists of crumpled sp 2-bonded graphene-like sheets. Further characterization has revealed that there is a considerable amount of non-hexagonal rings in the lattice. These non-hexagonal rings have a deciding role in the structure and properties of NPC as they induce curvature and combinations of non-hexagonal rings are centers of increased chemical activity. Three chemical reactions are finally presented in detail to exemplify the interaction between molecules and the active centers in the NPC.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
eBook
USD 16.99
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 109.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. Acharya M, Strano MS, Mathews JP, Billinge SJL, Petkov V, Subramoney S, Foley HC (1999) Phil Mag B 79:1499

    CAS  Google Scholar 

  2. Allouche A, Ferro Y (2006) Carbon 44:3320

    CAS  Google Scholar 

  3. Amorim RG, Fazzio A, Antonelli A, Novaes FD, and da Silva AJR (2007) Nano Lett 7:2459

    CAS  Google Scholar 

  4. Ashcroft NW, Mermin ND (1976) Solid state physics. Saunders College Publishing, Forth Worth

    Google Scholar 

  5. Barco G, Maranzana A, Ghico G, Causa M, Tonachini G (2006) J Chem Phys 125:194706

    Google Scholar 

  6. Baroni S, Gianozzi P, Testa A (1987) Phys Rev Lett 58:1861

    CAS  Google Scholar 

  7. Beck RD, Rockenberger J, Weis P, Kappes MM (1995) J Chem Phys 104:3638

    Google Scholar 

  8. Belz T, Schlögl R (1996) Synth Met 77:223

    CAS  Google Scholar 

  9. Bourgeois LN, Bursill LA (1997) Phil Mag A 76:753.

    CAS  Google Scholar 

  10. Brunauer S, Emmett RH, Teller EJ (1938) J Am Chem Soc 60:309

    CAS  Google Scholar 

  11. Carlsson JM, Scheffler M (2006) Phys Rev Lett 96:046806

    Google Scholar 

  12. Carlsson JM, Phys Stat Sol B (2006) 243:3452

    CAS  Google Scholar 

  13. Carlsson JM, Hanke F, Linic S, Scheffler M (2009) Phys Rev Lett 102:166104

    Google Scholar 

  14. Cerius2 Modeling Environment. Molecular simulations, San Diego, USA

    Google Scholar 

  15. Charlier J-C, Rignanese G-M (2001) Phys Rev Lett 86:5970

    CAS  Google Scholar 

  16. Chen N, Yang RT (1998) J Phys Chem A 102:6348

    CAS  Google Scholar 

  17. Diederich L, Barborini E, Piseri P, Podest A, Milani P, Schneuwly A, Gallay R (1999) Appl Phys Lett 75:2662

    CAS  Google Scholar 

  18. Donadio D, Colombo L, Milani P, Benedek G (1999) Phys Rev Lett 83:776

    CAS  Google Scholar 

  19. Donadio D, Colombo L, Benedek G (2004) Phys Rev B 70:195419

    Google Scholar 

  20. Ebbesen TW, Ajayen PM (1992) Nature 358:220

    CAS  Google Scholar 

  21. Fanning PE, Vannice MA (1993) Carbon 31:721

    CAS  Google Scholar 

  22. Fasolino A, Los J, Katsnelson (2007) M Nat Mat 6:858

    CAS  Google Scholar 

  23. Figueiredo JL, Pereira MFR, Freitas MMA, Orfao JJM (1999) Carbon 37:1379

    CAS  Google Scholar 

  24. Franklin RE (1951) Proc Royal Soc A 209:196

    CAS  Google Scholar 

  25. Frenkel D, Smit B (2002) Understanding molecular simulation, 2nd edn. Academic, San Diego

    Google Scholar 

  26. Gianozzi P, de Gironcoli S, Pavone P, Baroni S (1991) Phys Rev B 43:72321

    Google Scholar 

  27. Grünbaum B, Shephard GC (1986) Tilings and patterns. W. H. Freeman and Company, New York

    Google Scholar 

  28. Haeckel E (2005) Art forms from the Ocean: the radiolarian atlas of 1862. Prestel, München, ISBN 3-7913-3327-5

    Google Scholar 

  29. Haffenden G (2009) First principles calculations of the spectroscopic and thermal properties of graphitic materials, PhD thesis, University of Sussex, Falmer, UK

    Google Scholar 

  30. Hahn JR, Kang H, Song S, Jeon IC (1996) Phys Rev B 53 R1725

    CAS  Google Scholar 

  31. Hahn JR (2005) Carbon 43:1506

    CAS  Google Scholar 

  32. Hall PJ, Calo JM (1989) Energy Fuel 3:379

    Google Scholar 

  33. Han B-H, Zhou W, Sayari S (2003) J Am Chem Soc 125:3444

    CAS  Google Scholar 

  34. Harris PJF, Tsang SC (1997) Phil Mag A 76:667

    CAS  Google Scholar 

  35. Harris PJF, Burian A, Duber S (2000) Phil Mag Lett 80:381

    CAS  Google Scholar 

  36. de Heer W, Urgate D (1993) Chem Phys Lett 207:480

    Google Scholar 

  37. Hjort M, Stafström S (2000) Phys Rev B 61:14089

    CAS  Google Scholar 

  38. Hod O, Barone V, Peralta JE, Scuseria GE (2007) Nano Lett 7:2295

    CAS  Google Scholar 

  39. Hohenberg P, Kohn W (1964) Phys Rev 136:B 864

    Google Scholar 

  40. Huang L, Santiso EE, Nardelli MB, Gubbins KE (2008) J Chem Phys 128:214702

    Google Scholar 

  41. Iijima S (1991) Nature 354:56

    CAS  Google Scholar 

  42. Incze A, Pasturel A, Chatillon C (2003) Surf Sci 537:55

    CAS  Google Scholar 

  43. Janes A, Kurig H, Lust E (2007) Carbon 45:1226

    Google Scholar 

  44. Janes A, Thomberg T, Lust E (2007) Carbon 45:2717

    CAS  Google Scholar 

  45. Jiang J, Klaudia JB, Sandler SI (2003) Langmuir 19:3512

    CAS  Google Scholar 

  46. Jiang J, Sandler SI (2003) Langmuir 19:5936

    CAS  Google Scholar 

  47. Joo SH, Choi SJ, Oh I, Kwak J, Liu Z, Terasaki O, Ryoo R (2001) Nature 412:169

    CAS  Google Scholar 

  48. Jun S, Chol SJ, Ryoo R, Kruk M, Jaroniec M, Liu Z, Ohsuna T, Terasaki O (2000) J Am Chem Soc 122:10712

    CAS  Google Scholar 

  49. Kane MS, Kao LC, Mariwala RK, Hilscher DF, Foley H (1996) Ind Eng Chem Res 35:3319

    CAS  Google Scholar 

  50. Kaxiras E, Bar-Yam Y, Joannopolous JD, Pandey KC (1987) Phys Rev B 35:9625

    CAS  Google Scholar 

  51. Kelemen SR, Freund H (1988) Energy Fuels 2:111

    CAS  Google Scholar 

  52. Kohn W, Sham LJ (1965) Phys Rev 140:A 1133

    Google Scholar 

  53. Kostov MK, Santiso EE, George AM, Gubbins KE, Nardelli MB (2005) Phys Rev Lett 95:136105

    CAS  Google Scholar 

  54. Kravchik AE, Kukushkina JA, Sokolov VV, Tereshchenko GF (2006) Carbon 44:3263

    CAS  Google Scholar 

  55. Kresse G, Furthmüller J, Hafner J (1995) Eur Phys Lett 32:729

    CAS  Google Scholar 

  56. Krishnan A, Dujardin E, Treacy MMJ, Hugdahl J, Lynum S, Ebbesen TW (1997) Nature 388:451

    CAS  Google Scholar 

  57. Kroto HW, Heath JR, O’Brien SC, Curl RF, Smalley RE (1985) Nature 318:162

    CAS  Google Scholar 

  58. Kroto HW, Nature (1987) 329:529

    CAS  Google Scholar 

  59. Kumar A, Lobo RF, Wagner NJ (2005) Carbon 43:3099

    CAS  Google Scholar 

  60. Kunc K, Martin RM (1982) Phys Rev Lett 48:406

    CAS  Google Scholar 

  61. Kyotani T, Nagani T, Inoue S, Tomita A (1997) Chem Mater 9:609

    CAS  Google Scholar 

  62. Kyutt RN, Smorgonskaya EA, Danishevskii AM, Gordeev SK, Grechinskaya AV (1999) Phys Sol Stat 41:808

    CAS  Google Scholar 

  63. Landau LD, Lifschitz EM (1980) Statistical physics, Part 1, 3rd edn. Elsevier-Butterworth and Heinemann, Oxford, UK

    Google Scholar 

  64. Landau LD, Lifschitz EM (1986) Theory of elasticity, 3rd edn. Elsevier-Butterworth and Heinemann, Oxford, UK

    Google Scholar 

  65. Lee SM, Lee YH, Hwang YG, Hahn JR, Kang H (1999) Phys Rev Lett 82:217

    CAS  Google Scholar 

  66. Lenosky T, Gonze X, Teter M, Elser V (1992) Nature 355:333

    CAS  Google Scholar 

  67. Mackay AL, Terrones H (1991) Nature 352:762

    Google Scholar 

  68. Makov G, Payne MC (1995) Phys Rev B 51:4014

    CAS  Google Scholar 

  69. Marchon B, Carazza J, Heinemann H, Samorjai G (1988) Carbon 26:507

    CAS  Google Scholar 

  70. Margine ER, Kolmogorov AN, Stojkovic D, Sofo JO, Crespi VH (2007) Phys Rev B 76:115436

    Google Scholar 

  71. Martin CR (1994) Science 266:1961

    CAS  Google Scholar 

  72. Maultzsch J, Reich S, Thomsen C, Requardt H, Ordejon P (2004) Phys Rev Lett 92:075501

    CAS  Google Scholar 

  73. Mayer ST, Pekola RW, Kaschmitter JL (1993) J Electrochem Soc 140:446

    CAS  Google Scholar 

  74. McGreevy RL, Putszai RL (1988) Mol Simul 1:359

    Google Scholar 

  75. Mestl G, Maksimova NI, Keller N, Roddatis VV, Schlögl R (2001) Angew Chem Int Ed 40:2066

    CAS  Google Scholar 

  76. Meyer JC, Geim AK, Katsnelson MI, Novoselov KS, Booth TJ, Roth S (2007) Nature 446:60

    CAS  Google Scholar 

  77. Milani P, Ferretti M, Piseri P, Bottani CE, Ferrari A, Bassi AL, Guizetti G, Patrini M (1997) J Appl Phys 82:5793

    CAS  Google Scholar 

  78. Mounet N, Marzari N (2005) Phys Rev B 71:205214

    Google Scholar 

  79. Murnaghan FD (1944) Proc Natl Acad Sci USA 30:244

    CAS  Google Scholar 

  80. Novoselov KS, Geim AK, Morozov SV, Jiang D, Katsnelson MI, Grigorieva IV, Dubonos SV, Firsov AA (2005) Nature 438:197

    CAS  Google Scholar 

  81. Ohta T, Brunswick A, Seyller T, Horn K, Rothenberg E (2006) Science 313:951

    CAS  Google Scholar 

  82. O’Keefe M, Adams GB, Sankey O (1992) Phys Rev Lett 68:2325

    Google Scholar 

  83. Payne MC, Teter MP, Allan DC, Arias TA, Joannopoulos JD (1992) Rev Mod Phys 64:1045

    CAS  Google Scholar 

  84. Petkov V, DiFrancesco RG, Billinge SJL, Acharaya M, Foley HC (1999) Phil Mag B 79:1519

    CAS  Google Scholar 

  85. Pikunic J, Clinard C, Cohaut N, Gubbins KE, Guet J-M, Pellenq RJ-M, Rannau I, Rouzaud J-N (2003) Langmuir 19:8565

    CAS  Google Scholar 

  86. Reuter K, Scheffler M (2001) Phys Rev B 65:035406

    Google Scholar 

  87. Rocquefelte X, Rignanese G-M, Meunier V, Terrones H, Terrones M, Charlier J-C (2004) Nano Lett 4:805

    CAS  Google Scholar 

  88. Ryoo R, Joo SH, Jun S (1999) J Phys Chem B 103:7743

    CAS  Google Scholar 

  89. Sanchez A, Mondragon F (2007) J Phys Chem C 111:612

    CAS  Google Scholar 

  90. Scheffler M, Dabrowski J (1988) Phil Mag A 58:107

    CAS  Google Scholar 

  91. von Schnering HG, Nesper R (1987) Angew Chem Int Ed 26:1059

    Google Scholar 

  92. Schoen AH (1970) Infinite periodic minimal surfaces without self-intersections, NASA Technical Note TN D-5541

    Google Scholar 

  93. Schwarz G (2002) Untersuchungen zu Defekten auf und nahe der (110)-Oberfläche von GaAs und weiteren III-V-Halbleitern, PhD thesis, Techniche Universität Berlin, Germany

    Google Scholar 

  94. Schwarz HA (1890) Gesammelte Mathematische Abhandlungen. Springer, Berlin

    Google Scholar 

  95. Sendt K, Heynes BS (2007) J Phys Chem C 111:5465

    CAS  Google Scholar 

  96. Siegal MP, Yelton WG, Overmyer DL, Provencio PP (2004) Langmuir 20:1194

    CAS  Google Scholar 

  97. Smith MA, Foley HC, Lobo RF (2004) Carbon 42:2041

    CAS  Google Scholar 

  98. Smorgonskaya EA, Kyutt RN, Danishevskii AM, Gordeev SK (2004) Carbon 42:405

    CAS  Google Scholar 

  99. Stevens MG, Subramoney S, Foley HC (1998) Chem Phys Lett 292:352

    CAS  Google Scholar 

  100. Stone AJ, Wales DJ (1986) Chem Phys Lett 128:501

    CAS  Google Scholar 

  101. Terrones H, Mackay AL (1992) Carbon 30:1251

    CAS  Google Scholar 

  102. Terrones H, Mackay AL (1993) Chem Phys Lett 207:45

    CAS  Google Scholar 

  103. Terrones H, Terrones M, Hernandez E, Grobert N, Charlier J-C, Ajayan PM (2000) Phys Rev Lett 84:1716

    CAS  Google Scholar 

  104. Tersoff J (1989) Phys Rev B 39:5566

    Google Scholar 

  105. Thomson KT, Gubbins KE (2000) Langmuir 16:5761

    CAS  Google Scholar 

  106. Townsend SJ, Lenosky TJ, Muller DA, Nichols CS, Elser V (1992) Phys Rev Lett 69:921

    CAS  Google Scholar 

  107. Valencia F, Romero AH, Hernandez E, Terrones M, Terrones H (2003) New J Phys 5:123

    Google Scholar 

  108. Vanderbildt D, Tersoff J (1992) Phys Rev Lett 68:511

    Google Scholar 

  109. Wallace PR (1947) Phys Rev 71:622

    CAS  Google Scholar 

  110. Wirtz L, Rubio A (2004) Sol Stat Comm 131:141

    CAS  Google Scholar 

  111. Yushin G, Dash R, Jagiello J, Fischer JE, Gogotsi Y (2006) Adv Func Mater 16:2288

    CAS  Google Scholar 

  112. Zhao XB, Xiao B, Fletcher AJ, Thomas KM (2005) J Phys Chem 109:8880

    CAS  Google Scholar 

  113. Zhou J-H, Shi Z-J, Zhu J, Li P, Chen D, Dai Y-C, Yuan W-K (2007) Carbon 45:785

    CAS  Google Scholar 

Download references

Acknowledgements

The author would like to thank M. Scheffler, R. Schlögl, F. Hanke, S. Linic, D. Rosenthal and D. Su for fruitful discussions about different aspects of carbon materials during my employment at the Fritz-Haber-Institut.

Author information

Authors and Affiliations

  1. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany

    Johan M. Carlsson

  2. Accelrys Ltd, 334 Cambridge Science Park, Cambridge, CB4 OWN, United Kingdom

    Johan M. Carlsson

Authors
  1. Johan M. Carlsson
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Johan M. Carlsson .

Editor information

Editors and Affiliations

  1. Dipartimento di Fisica, Università di Cagliari, Monserrato, 09042, Cagliari, Italy

    Luciano Colombo

  2. Inst. Molecules & Materials, Radboud University of Nijmegen, Toernooiveld 1, Nijmegen, 6525 ED, Netherlands

    Annalisa Fasolino

Rights and permissions

Reprints and permissions

Copyright information

© 2010 Springer Netherlands

About this chapter

Cite this chapter

Carlsson, J.M. (2010). Simulations of the Structural and Chemical Properties of Nanoporous Carbon. In: Colombo, L., Fasolino, A. (eds) Computer-Based Modeling of Novel Carbon Systems and Their Properties. Carbon Materials: Chemistry and Physics, vol 3. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9718-8_4

Download citation

Publish with us

Policies and ethics

Search

Navigation