Molecular simulation of hydrogen physisorption and chemisorption in nanoporous carbon structures

Adsorption Science and Technology

Volumn 29, Issue 8, 2011, Pages 799-817

  Vasanth Kumar, K ^a,b   Salih, Alaaeldin ^b   Lu, Linghong ^b,c   Müller, Erich A ^b   Rodríguez Reinoso, Francisco ^a  

^a UNIVERSITY OF ALICANTE   (Spain)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

^c NANJING TECH UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACCESSIBLE VOLUME; CARBON FOAM; CARBON MATERIAL; DISORDERED CARBON; FLUID LAYER; FLUID SOLID INTERACTION; GRAND CANONICAL MONTE CARLO; HYDROGEN PHYSISORPTION; HYDROGEN STORAGE CAPACITIES; HYDROGEN-STORAGE MATERIALS; MOLECULAR SIMULATIONS; NANOPOROUS CARBONS; OPEN STRUCTURE; PORE GEOMETRY; PORE MORPHOLOGY; RANDOM STRUCTURES; ROOM TEMPERATURE; SLIT PORES; SOLID-FLUID INTERACTIONS; STORAGE CAPACITY; WEIGHT PERCENTAGES;

CHEMISORPTION; COMPUTER SIMULATION; DESORPTION; FOAMS; GEOMETRY; HYDROGEN; HYDROGEN STORAGE; MOLECULAR STRUCTURE; MORPHOLOGY;

PHYSISORPTION;

EID: 84859034607     PISSN: 02636174     EISSN: None     Source Type: Journal    
DOI: 10.1260/0263-6174.29.8.799     Document Type: Article

References (64)

1. Allen, M.P. and Tildesley, D.J. (1987) Computer Simulation of Liquids, Clarendon Press, Oxford, U.K.
2. An, W. and Turner, C.H. (2009) Chem. Phys. Lett. 482, 274.
3. Beyaz, S., Lamari, F.D., Weinberger, B. and Langlois, P. (2010) Int. J. Hydrogen Energy 35, 217.
4. Buch, V. (1994) J. Chem. Phys. 100, 7610.
5. Castro, M.M., Martinez-Escandell, M., Molina-Sabio, M. and Rodr?guez-Reinoso, F. (2010) Carbon 48, 636.
6. Chambers, A., Park, C., Baker, R.T.K. and Rodriguez, N.M. (1998) J. Phys. Chem. B. 28, 4253.
7. Cheng, H.-M., Yang, Q.-H. and Liu, C. (2001) Carbon 39, 1447.
8. Chu, X.-Z., Zhou, Y.-P., Zhang, Y.-Z., Su, W., Sun, Y. and Zhou, L. (2006) J. Phys. Chem. B 110, 22596.
9. Cracknell, R.F. (2001a) Phys. Chem. Chem. Phys. 3, 2091.
10. Cracknell, R.F. (2001b) Mol. Simul. 27, 287.
11. Darkrim, F.L., Malbrunot, P. and Tartaglia, G.P. (2002) Int. J. Hydrogen Energy 27, 193.
12. De la Casa-Lillo, M.A., Lamari-Darkrim, F., Cazorla-Amorós, D. and Linares-Solano, A. (2002) J. Phys. Chem. B. 106, 10930.
13. Deluchi, M. (1992) Hydrogen Fuel Cell Vehicles, Institute of Transportation Studies, University of California, Davis, CA, U.S.A.
14. Dillon, A.C. and Heben, M.J. (2001) Appl. Phys. A 72, 133.
15. Dillon, A.C., Bekkedahl, T.A., Cahill, A.F., Jones, K.M. and Heben, M.J. (1995) "Carbon Nanotube Materials for Hydrogen Storage", Proc. 1995 US DOE Hydrogen Program Review 521-541, National Renewable Energy Laboratory, Golden, CO, U.S.A.
16. Dillon, A.C., Gennet, T., Alleman, J.L., Jones, K.M., Parilla, P.A. and Heben, M.J. (1999) US DOE Hydrogen Program, FY 1999 Progress Report.
17. Dillon, A.C., Gennet, T., Alleman, J.L., Jones, K.M., Parilla, P.A. and Heben, M.J. (2000) US DOE Hydrogen Program, FY 2000 Progress Report.
18. Dillon, A.C., Jones, K.M., Bekkedahl, T.A., Kiang, C.H., Bethune, D.S. and Heben, M.J. (1997) Nature (London) 386, 377.
19. Dimitrakakis, G.K., Tylinakis, E. and Froudakis, G.E. (2008) Nano Lett. 8, 3166.
20. Ding, F. and Yakobson, B.I. (2010) Front. Phys. 6, 142.
21. Ding, F., Krasnov, P.O. and Yakobson, B.I. (2007) J. Chem. Phys. 127, 164703.
22. Ding, R.G., Lu, G.Q., Yan, Z.F. and Wilson, M.A. (2001) J. Nanosci. Nanotechnol. 1, 7.
23. Düren, T., Millange, F., Ferey, G., Walton, K.S. and Snurr, R.Q. (2007) J. Phys. Chem. B 111, 15350.
24. Esteves, I.A.A.C., Cruz, F.J.A.L., Müller, E.A., Agnihotri, S. and Mota, J.P.B. (2009) Carbon 47, 948.
25. Fan, Y.-Y., Liao, B., Liu, M., Wei, Y.-L., Lu, M.-Q. and Cheng, H.-M. (1999) Carbon 37, 1649.
26. Frenkel, D. and Smit, B. (2002) Understanding Molecular Simulations: From Algorithms to Applications, Academic Press, London, U.K.
27. Frost, H. and Snurr, R.Q. (2007) J. Phys. Chem. C 111, 18794.
28. Gadioua, R., Saadallah, S.-E., Piquero, T., David, P., Parmentier, J. and Vix-Guterl, C. (2005) Microporous Mesoporous Mater. 79, 121.
29. Gupta, B.K. and Srivastava, O.N. (2000) Int. J. Hydrogen Energy 25, 825.
30. Gupta, B.K. and Srivastava, O.N. (2001) Int. J. Hydrogen Energy 26, 857.
31. Hirscher, M. and Becher, M. (2003) J. Nanosci. Nanotechnol. 3, 3.
32. Huang, C.-W., Wu, H.-C. and Li, Y.-Y. (2007) Sep. Purif. Technol. 58, 219.
33. Hwang, J.Y., Lee, S.H., Sim, K.S. and Kim, J.W. (2002) Synth. Met. 126, 81.
34. Kaneko, K., Cracknell, R.F. and Nicholson, D. (1994) Langmuir 10, 4606.
35. Kumar, A.V.A., Jobic, H. and Bhatia, S.K. (2006) J. Phys. Chem. B 110, 16666.
36. Lee, S.M. and Lee, Y.H. (2000) Appl. Phys. Lett. 76, 2877.
37. Levesque, D., Gicquel, A., Lamari Darkim, F. and Beyaz Kayiran, S. (2002) J. Phys. Condens. Matter 14, 9285.
38. Liu, C., Fan, Y.Y., Liu, M., Cong, H.T., Cheng, H.M. and Dresselhaus, M.S. (1999) Science 286, 1127.
39. Lueking, A.D. and Yang, R.T. (2003) AIChE J. 49, 1556.
40. Lueking, A.D., Yang, R.T., Rodriguez, N.M. and Baker, R.T.K. (2004) Langmuir 20, 714.
41. Meisner, G.P. and Hu, Q. (2009) Nanotechnology 20, 1.
42. Müller, E.A. (2005) Environ. Sci. Technol. 39, 8736.
43. Müller, E.A. (2008) J. Phys. Chem. B 112, 8999.
44. Müller, E.A. (2010) "Molecular Simulation of Adsorption of Gases on Nanotubes" in Dunne, L.J., Manos, G., Eds, Adsorption and Phase Behaviour in Nanochannels and Nanotubes, Springer, New York, pp. 41-67.
45. Nicholson, D. and Parsonage, N.G. (1982) Computer Simulation and the Statistical Mechanics of Adsorption, Academic Press, London, U.K.
46. Nijkamp, M.G., Raaymakers, J.E.M.J., van Dillen, A.J. and de Jong, K.P. (2001) Appl. Phys. A 72, 619.
47. Panella, B., Hirscher, M. and Roth, S. (2005) Carbon 43, 2209.
48. Psofogiannakis, G.M., Steriotis, T.A., Bourlinos, A.B., Kouvelos, E.P., Charalambopoulou, G., Stubos, A.K. and Froudakis, G.E. (2011) Nanoscale 3, 933.
49. Rosi, N.L., Eckert, J., Eddaoudi, M., Vodak, D.T., Kim, J., Keeffe, M. and Yaghi, O.M. (2003) Science 300, 1127.
50. Rzepka, M., Lamp, P. and de la Casa-Lillo, M.A. (1998) J. Phys. Chem. B 102, 10894.
51. Salih, A. (2010) Ph.D. Thesis, Imperial College, London, U.K.
52. Sarkisov, L. and Harrison, A. (2011) Mol. Simul. 37, 1248.
53. Schlapbach, L. and Zuttel, A. (2001) Nature (London) 414, 353.
54. Sevilla, M., Fuertes, A.B. and Mokaya, R. (2011) Energy Environ. Sci. 4, 1400.
55. Simonyan, V.V. and Johnson, J.K. (2002) J. Alloys Compd. 330, 659.
56. Singh, A.K., Lu, J., Aga, R.S. and Yakobson, B.I. (2011) J. Phys. Chem. C 115, 2476.
57. Steele, W.A. (1974) The Interaction of Gases with Solid Surfaces, Pergamon Press, Oxford, U.K.
58. Stephan, O., Ajayan, P.M., Colliex, C., Redlich, Ph., Lambert, J.M., Bernier, P. and Lefin, P. (1994) Science 266, 1683.
59. Strobel, R., Garche, J., Moseley, P.T., Jorissen, L. and Wolf, G. (2006) J. Power Sources 159, 781.
60. Ungerer, Ph., Tavitian, B. and Boutin, A. (2005). Applications of Molecular Simulation in the Oil and Gas Industry, Monte Carlo Methods, Editions Technip, Paris, France.
61. Wang, Q. and Johnson, J.K. (1999a) J. Phys. Chem. B 103, 277.
62. Wang, Q. and Johnson, J.K. (1999b) J. Chem. Phys. 110, 577.
63. Yang, J., Sudik, A., Wolverton, C. and Siegel, D.J. (2010) Chem. Soc. Rev. 39, 656.
64. Zhu, Z.H., Lu, G.Q. and Smith, S.C. (2004) Carbon 42, 2509.