Computational investigation of the adsorption of molecular hydrogen on the nitrogen-doped corannulene as a carbon nano-structure

Surface Science

Volumn 621, Issue , 2014, Pages 146-151

  Reisi Vanani, Adel ^a   Alihoseini, Leila ^a  

^a UNIVERSITY OF KASHAN   (Iran)

Author keywords

Binding energy; BSSE; Carbon nanostructure; Corannulene; Hydrogen storage; Physisorption

Indexed keywords

AVERAGE BINDING ENERGY; BASIS SET SUPERPOSITION ERRORS; BSSE; CARBON NANOSTRUCTURES; COMPUTATIONAL INVESTIGATION; CORANNULENE; COUNTERPOISE METHODS; HYDROGEN ADSORPTION;

ADSORPTION; BINDING ENERGY; CARBON; HYDROGEN STORAGE; ISOMERS; MOLECULAR PHYSICS; NANOSTRUCTURES; NITROGEN; PHYSISORPTION; SUBSTITUTION REACTIONS;

ATOMS;

EID: 84891815263     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2013.11.012     Document Type: Article

References (30)

1. L. Schlapbach, and A. Züttel Nature 414 2001 353
2. F. Schüth, B. Bogdanović, and M. Felderhoff Chem. Commun. 2004 2249
3. B. Chao, R. Young, V. Myasnikov, Y. Li, B. Huang, F. Gingl, P. Ferro, V. Sobolev, and S. Ovshinsky Recent advances in solid hydrogen storage systems Materials Research Society Symposium Proceedings 2004 Cambridge Univ. Press 27
4. J.A. Ritter, A.D. Ebner, J. Wang, and R. Zidan Mater. Today 6 2003 18
5. B. Panella, and M. Hirscher Adv. Mater. 17 2005 538
6. J.L.C. Rowsell, A.R. Millward, K.S. Park, and O.M. Yaghi J. Am. Chem. Soc. 126 2004 5666
7. D.J. Browning, M.L. Gerrard, J.B. Lakeman, I.M. Mellor, R.J. Mortimer, and M.C. Turpin Nano lett. 2 2002 201
8. C. Liu, Y. Fan, M. Liu, H. Cong, H. Cheng, and M.S. Dresselhaus Science 286 1999 1127
9. M. Hirscher, M. Becher, M. Haluska, U. Dettlaff-Weglikowska, A. Quintel, G.S. Duesberg, Y.M. Choi, P. Downes, M. Hulman, S. Roth, I. Stepanek, and P. Bernier Appl. Phys. A 72 2001 129
10. G.K. Dimitrakakis, E. Tylianakis, and G.E. Froudakis Nano lett. 8 2008 3166
11. A. Chambers, C. Park, R.T.K. Baker, and N.M. Rodriguez J. Phys. Chem. B 102 1998 4253
12. G. Mpourmpakis, E. Tylianakis, and G.E. Froudakis Nano lett. 7 2007 1893
13. T. Sagara, and E. Ganz J. Phys. Chem. C 112 2008 3515
14. L. Scanlon, W. Feld, P. Balbuena, G. Sandi, X. Duan, K. Underwood, N. Hunter, J. Mack, M. Rottmayer, and M. Tsao J. Phys. Chem. B 113 2009 4708
15. Z. Zhu, G. Lu, and S. Smith Carbon 42 2004 2509
16. L. Scanlon, P. Balbuena, Y. Zhang, G. Sandi, C. Back, W. Feld, J. Mack, M. Rottmayer, and J. Riepenhoff J. Phys. Chem. B 110 2006 7688
17. A.Y. Rogachev, A.S. Filatov, A.V. Zabula, and M.A. Petrukhina Phys. Chem. Chem. Phys. 14 2012 3554
18. P.A. Denis J. Phys. Chem. C 112 2008 2791
19. P. Pilleri, D. Herberth, T.F. Giesen, M. Gerin, C. Joblin, G. Mulas, G. Malloci, J.U. Grabow, S. Brünken, L. Surin, B.D. Steinberg, K.R. Curtis, and L.T. Scott Mon. Not. R. Astron. Soc. 397 2009 1053
20. W.E. Barth, and R.G. Lawton J. Am. Chem. Soc. 88 1966 380
21. H.W. Kroto, J.R. Heath, S.C. O'Brien, R.F. Curl, and R.E. Smalley Nature 318 1985 162
22. S. Banerjee, C. Pillai, and C. Majumder Int. J. Hydrog. Energy 36 2011 4976
23. Y. Zhang, L.G. Scanlon, and P.B. Balbuena Hydrogen adsorption in corannulene-based materials Theoretical and Computational Chemistry 2007 127
24. Y. Zhang, L. Scanlon, M. Rottmayer, and P. Balbuena J. Phys. Chem. B 110 2006 22532
25. M. Rellán-Piñeiro, J. Rodríguez-Otero, E.M. Cabaleiro-Lago, and D. Josa J. Mol. Model. 2012 1
26. P.A. Denis J. Mol. Struct. THEOCHEM 865 2008 8
27. M. Frisch, G. Trucks, H. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, J. Montgomery Jr., T. Vreven, K. Kudin, J. Burant, J. Millam, S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. Knox, H. Hratchian, J. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. Stratmann, O. Yazyev, A. Austin, R. Cammi, C. Pomelli, J. Ochterski, P. Ayala, K. Morokuma, G. Voth, P. Salvador, J. Dannenberg, V. Zakrzewski, S. Dapprich, A. Daniels, M. Strain, O. Farkas, D. Malick, A. Rabuck, K. Raghavachari, J. Foresman, J. Ortiz, Q. Cui, A. Baboul, S. Clifford, J. Cioslowski, B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Martin, D. Fox, T. Keith, M. Al-Laham, C. Peng, A. Nanayakkara, M. Challacombe, P. Gill, B. Johnson, W. Chen, M. Wong, C. Gonzalez, and J. Pople Gaussian 03, Revision E. 01 2004 Gaussian, Inc. Wallingford CT (http://www.gaussian.com)
28. R. Dennington, T. Keith, and J. Millam GaussView, Version 5 2009 Semichem Inc. Shawnee Mission KS
29. S.F. Boys, and F.d. Bernardi Mol. Phys. 19 1970 553
30. M.C. Daza, J. Dobado, J.M. Molina, P. Salvador, M. Duran, and J.L. Villaveces J. Chem. Phys. 110 1999 11806