The potential energy curve and Langmuir isotherm of hydrogen adsorption by a truncated carbon sphere

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• 作者：Shigeru Ishikawa ; Tokio Yamabe
• 刊名：Applied Physics A: Materials Science & Processing
• 出版年：2015
• 出版时间：June 2015
• 年：2015
• 卷：119
• 期：4
• 页码：1365-1372
• 全文大小：607 KB
• 参考文献：1.Fuel Cell Technologies Office Multi-Year Research, Development, and Demonstration Plan, Section?3.3 Hydrogen Storage, 2012 http://?energy.?gov/?sites/?prod/?files/-014/-3/?f12/?storage.?pdf . Accessed 12 Dec 2014
  2.S.K. Bhatia, A.L. Myers, Langmuir 22, 1688 (2006)View Article
  3.L. Mattera, F. Rosatelli, C. Salvo, F. Tommasini, U. Valbusa, G. Vidali, Surf. Sci. 93, 515 (1980)View Article ADS
  4.P. Bénard, R. Chahine, Langmuir 17, 1950 (2001)View Article
  5.U. Eberle, M. Felderhoff, F. Schüth, Angew. Chem. Int. Ed. 48, 6608 (2009)View Article
  6.S. Patchkovskii, J.S. Tse, S.N. Yurchenko, L. Zhchkov, T. Heine, G. Seifert, Proc. Natl. Acad. Sci. USA 102, 10439 (2005)View Article ADS
  7.H. Cheng, A.C. Cooper, G.P. Pez, M.K. Kostov, P. Piotrowski, S.J. Stuart, J. Phys. Chem. B 109, 3780 (2005)View Article
  8.B. Kuchta, L. Firlej, P. Pfeifer, C. Wexler, Carbon 48, 223 (2010)View Article
  9.K.M. Thomas, Catal. Today 120, 389 (2007)View Article
  10.W.J. Fan, R.Q. Zhang, B.K. Teo, B. Aradi, Th. Frauenheim, Appl. Phys. Lett. 95, 013116 (2009)View Article ADS
  11.G. Mpourmpakis, G.E. Froudakis, G.P. Lithoxoos, J. Samios, J. Chem. Phys. 126, 144704 (2007)View Article ADS
  12.I. Cabria, M.J. Lopez, J.A. Alonso, Carbon 45, 2649 (2007)View Article
  13.J.A. Alonso, I. Cabria, M.J. Lopez, J. Mex. Chem. Soc. 56, 261 (2012)
  14.Q. Wang, J.K. Johnson, J. Chem. Phys. 110, 577 (1999)View Article ADS
  15.P. Kowalczyk, P.A. Gauden, A.P. Terzyk, S.K. Bhatia, Langmuir 23, 3666 (2007)View Article
  16.W.-Q. Deng, X. Xu, W.A. Goddard, Phys. Rev. Lett. 92, 166103-1 (2004)View Article ADS
  17.M.T. Knippenberg, S.J. Stuart, A.C. Cooper, G.P. Pez, H. Cheng, J. Phys. Chem. B 110, 22957 (2006)View Article
  18.C.-I. Weng, S.-P. Ju, K.-C. Fang, F.-P. Chang, Comput. Mater. Sci. 40, 300 (2007)View Article
  19.S.S. Han, H.S. Kim, K.S. Han, J.Y. Lee, H.M. Lee, J.K. Kang, S.I. Woo, A.C.T. van Duin, W.A. Goddard, Appl. Phys. Lett. 87, 213113 (2005)View Article ADS
  20.T. Yamabe, M. Fujii, S. Mori, H. Kinoshita, S. Yata, Synth. Met. 145, 31 (2004)View Article
  21.S. Ishikawa, T. Yamabe, Appl. Phys. A 114, 1339 (2014)View Article ADS
  22.M. Hirscher, M. Becher, M. Haluska, U. Dettlaff-Weglikowska, A. Quintet, G.S. Duesberg, Y.-M. Choi, P. Downes, M. Hulman, S. Roth, I. Stepanek, P. Bernier, Appl. Phys. A 72, 129 (2001)View Article ADS
  23.Y. Murata, M. Murata, K. Komatsu, J. Org. Chem. 66, 8187 (2001)View Article
  24.Y. Murata, M. Murata, K. Komatsu, J. Am. Chem. Soc. 125, 7152 (2003)View Article
  25.A.J. Stone, The Theory of Intermolecular Forces, 1st edn. (Clarendon Press, Oxford, 2002)
  26.W.A. Steele, The Interaction of Gases with Solid Surfaces, 1st edn. (Pergamon Press, New York, 1974)
  27.S. Ishikawa, T. Yamabe, Appl. Phys. A 99, 29 (2010)View Article ADS
  28.R. Kubo, Statistical Mechanics, 2nd edn. (Elsevier, Amsterdam, 2004)
  29.W.P. David, R.M. Ibberson, J.C. Matthwman, K. Prassides, T.J.S. Dennis, J.P. Hare, H.W. Kroto, R. Taylor, D.R.M. Wlaton, Nature 353, 147 (1991)View Article ADS
  
• 作者单位：Shigeru Ishikawa (1)
  Tokio Yamabe (2)
  
  1. Department of Chemistry, Faculty of Science, Tokai University, 4-1-1 Kitakaname, Hiratsuka, 259-1292, Japan
  2. Nagasaki Institute of Applied Science, 536 Aba-machi, Nagasaki, 851-0193, Japan
  
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics
  Condensed Matter
  Optical and Electronic Materials
  Nanotechnology
  Characterization and Evaluation Materials
  Surfaces and Interfaces and Thin Films
  Operating Procedures and Materials Treatment
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-0630

文摘

The potential energy curve for the adsorption of a hydrogen molecule by a truncated hollow sphere consisting of carbon atoms was evaluated by using the Lennard–Jones function for the pair interaction between a carbon atom and a hydrogen molecule. The sphere surface was regarded as a continuum with a uniform density identical to that of a graphite layer. The lower limit of the potential was found to be ?00?meV when the sphere had a radius of 3.4?? and no opening. By increasing the radius of the opening to 2.9??, the energy barrier for an incoming molecule disappeared and the lower limit increased to ?50?meV, which is three times as deep as that observed for a graphite surface. The Langmuir isotherm for the truncated sphere of this size was evaluated based on the eigenvalues of the potential curve. We found that the pressure yielding a half occupancy was <50?bar at a temperature below 250?K. This indicates that a carbon pore with this shape and size can store a hydrogen molecule under mild conditions.