Theoretical prediction of hydrogen storage on ZnO sheet

Journal of Physical Chemistry C

Volumn 115, Issue 18, 2011, Pages 9053-9058

  Si, H ^a   Peng, L J ^c   Morris, James R ^b,c   Pan, B C ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c University of Tennessee Knoxville   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION BEHAVIOR; FIRST-PRINCIPLES CALCULATION; GRAVIMETRIC DENSITY; HYDROGEN MOLECULE; OXYGEN ATOM; POTENTIAL APPLICATIONS; THEORETICAL PREDICTION; ZERO TEMPERATURES; ZNO;

ADSORPTION; BINDING ENERGY; CALCULATIONS; GRAPHENE; HYDROGEN; MOLECULES; MONOLAYERS; OXYGEN; ZINC OXIDE;

HYDROGEN STORAGE;

EID: 79955911369     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp111394v     Document Type: Article

References (42)

1. Schlapbach, L.; Züttel, A. Nature 2001, 414, 353
2. Coontz, R.; Hanson, B. Science 2004, 305, 957
3. Kojima, Y.; Kawai, Y.; Haga, T. J. Alloys Compd. 2006, 424, 294
4. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Science 2004, 306, 666
5. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Katsnelson, M. I.; Grigorieva, I. V.; Dubonos, S. V.; Firsov, A. A. Nature 2005, 438, 197
6. Han, M. Y.; Özyilmaz, B.; Zhang, Y. B.; Kim, P. Phys. Rev. Lett. 2007, 98 206805
7. Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. Rev. Mod. Phys. 2009, 81, 109
8. Cabria, I.; López, M. J.; Alonso, J. A. J. Chem. Phys. 2005, 123 204721
9. Henwood, D.; David Carey, J. Phys. Rev. B 2007, 75 245413
10. Aga, R. S.; Fu, C. L.; Kr?mar, M.; Morris, J. R. Phys. Rev. B 2007, 76 165404
11. The adsorption energy of a hydrogen molecule on a graphene sheet was evaluated to be about 90 meV by the computational method that we used in the paper.
12. Freeman, C. L.; Claeyssens, F.; Allan, N. L.; Harding, J. H. Phys. Rev. Lett. 2006, 96 066102
13. Tu, Z. C.; Hu, X. Phys. Rev. B 2006, 74 035434
14. Claeyssens, F.; Freeman, C. L.; Allan, N. L.; Sun, Y.; Ashfold, M. N. R.; Harding, J. H. J. Mater. Chem. 2005, 15, 139
15. Tusche, C.; Meyerheim, H. L.; Kirschner, J. Phys. Rev. Lett. 2007, 99 026102
16. Ordejon, P.; Artacho, E.; Soler, J. M. Phys. Rev. B 1996, 53, R10441
17. Sanchez-Portal, D.; Ordejon, P.; Artacho, E.; Soler, J. M. Int. J. Quantum Chem. 1997, 65, 453
18. Soler, J. M.; Artacho, E.; Gale, J. D.; Garcia, A.; Junquera, J.; Ordejon, P.; Sanchez-Portal, D. J. Phys.: Condens. Matter. 2002, 14, 2745
19. Troullier, N.; Martins, J. L. Phys. Rev. B 1993, 43, 1991
20. Kleinman, L.; Bylander, D. M. Phys. Rev. Lett. 1982, 48, 1425
21. Bylander, D. M.; Kleinman, L. Phys. Rev. B 1990, 41, 907
22. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048
23. Albertsson, J.; Abrahams, S. C.; Kvick, A. Acta Crystallogr., Sect. B: Struct. Sci. 1989, 45, 34
24. Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Phys. Rev. Lett. 2004, 92 246401
25. Henwood, D.; Carey, J. D. Phys. Rev. B 2007, 75 245413
26. Tournus, F.; Latil, S.; Heggie, M. I.; Charlier, J.-C. Phys. Rev. B 2005, 72 075431
27. Hasegawa, M.; Nishidate, K.; Iyetomi, H. Phys. Rev. B 2007, 76 115424
28. Tournus, F.; Charlier, J.-C. Phys. Rev. B 2005, 71 165421
29. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
30. Zhou, J.; Wang, Q.; Sun, Q.; Jena, P.; Chen, X. S. Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 2801
31. Bhatia, S. K.; Myers, A. L. Langmuir 2006, 22, 1688
32. Peng, L.; Morris, J. R. Manuscript in preparation.
33. Patchkovskii, S.; Tse, J. S.; Yurchenko, S. N.; Zhechkov, L.; Heine, T.; Seifert, G. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 10439
34. Wang, Q.; Johnson, J. K. J. Chem. Phys. 1999, 110, 577
35. Guay, P.; Stansfield, B. L.; Rochefort, A. Carbon 2004, 42, 2187
36. Aga, R. S.; Fu, C. L.; Kr?mar, M.; Morris, J. R. Phys. Rev. B 2007, 76, 165404
37. Mills, R. L.; Liebenberg, D. H.; Bronson, J. C.; Schmidt, L. C. J. Chem. Phys. 1977, 66, 3076
38. Mai, H. V. Chem. Commun. 2010, 46, 3206-3208
39. Pan, H. Nanotechnology 2006, 17, 2963-2967
40. Shevlin, S. A.; Guo, Z. X. Phys. Rev. B 2007, 76 024014
41. Marlid, B.; Larsson, K.; Carlsson, J. -O. J. Phys. Chem. B 1999, 103, 7637-7642
42. Shevlin, S. A.; Guo, Z. X. Chem. Soc. Rev. 2009, 38, 211-225