Hydrogen adsorption and diffusion on the anatase TiO2(101) surface: A first-principles investigation

Journal of Physical Chemistry C

Volumn 115, Issue 14, 2011, Pages 6809-6814

  Islam, Mazharul M ^a,b   Calatayud, Monica ^b,c   Pacchioni, Gianfranco ^d  

^a UNIVERSITY OF BONN   (Germany)

^b SORBONNE UNIVERSITÉ   (France)

^c LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^d UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; ANATASE SURFACES; ANATASE TIO; DFT CALCULATION; DIFFUSION MECHANISMS; FIRST-PRINCIPLES INVESTIGATIONS; H DIFFUSION; HYDROGEN ADSORPTION; RUTILE SURFACES;

BINDING ENERGY; CALCULATIONS; DESORPTION; DIFFUSION; HYDROGEN; OXIDE MINERALS; OXYGEN; TITANIUM DIOXIDE;

GAS ADSORPTION;

EID: 79953765489     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp200408v     Document Type: Article

References (34)

1. 2 Photocatalysis. Fundamentals and Applications; BKC, Inc.: Tokyo, 1999; pp 14 - 176.
2. Linsebigler, A. L.; Lu, G.; Yates, J. T., Jr. Chem. Rev. 1995, 95, 735
3. Ryu, J.; Choi, W. Environ. Sci. Technol. 2008, 42, 294
4. Fujishima, A.; Honda, K. Nature 1972, 238, 37
5. Nowotny, J.; Bak, T.; Nowotny, M. K.; Sheppard, L. R. Int. J. Hydrogen Energy 2007, 32, 2609
6. Nowotny, J.; Bak, T.; Nowotny, M. K.; Sheppard, L. R. J. Phys. Chem. C 2008, 112, 5275
7. Tang, J.; Durrant, J. R.; Klug, D. R. J. Am. Chem. Soc. 2008, 130, 13885
8. Ranade, M. R.; Navrotsky, A.; Zhang, H. Z. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 6476
9. Lazzeri, M.; Vittadini, A.; Selloni, A. Phys. Rev. B 2001, 63, 155409
10. Amores, J. M. C.; Escribano, V. S.; Busca, G. J. Mater. Chem. 1995, 5, 1245
11. Panayotov, A. D.; Yates, J. T. Chem. Phys. Lett. 2007, 436, 204
12. Henrich, V. E.; Kurtz, R. L. Phys. Rev. B 1981, 23, 6280
13. Kunat, M.; Burghaus, U.; Wöll, Ch. Phys. Chem. Chem. Phys. 2004, 6, 4203
14. Suzuki, S.; Fukui, K. I.; Onishi, H.; Iwasawa, Y. Phys. Rev. Lett. 2000, 84, 2156
15. Fujino, T.; Katayama, M.; Inudzuka, K.; Okuno, T.; Oura, K. Appl. Phys. Lett. 2001, 79, 2716
16. Kowalski, P. M.; Meyer, B.; Marx, D. Phys. Rev. B 2009, 79, 115410
17. Leconte, J.; Markovits, A.; Skalli, M. K.; Minot, C.; Belmajdoub, A. Surf. Sci. 2002, 497, 194
18. Bouzoubaa, A.; Markovits, A.; Calatayud, M.; Minot, C. Surf. Sci. 2005, 583, 107
19. Calatayud, M.; Minot, C. Surf. Sci. 2004, 552, 169
20. Di Valentin, C.; Pacchioni, G.; Selloni, A. J. Phys. Chem. C 2009, 113, 20543
21. Yin, X.-L.; Calatayud, M.; Qiu, H.; Wang, Y.; Brikner, A.; Minot, C.; Wöll, Ch. ChemPhysChem 2008, 9, 253
22. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244
23. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558
24. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115
25. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251
26. Kresse, G.; Joubert, J. Phys. Rev. B 1999, 59, 1758
27. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953
28. Finazzi, E.; Di Valentin, C.; Pacchioni, G.; Selloni, A. J. Chem. Phys. 2008, 129, 154113
29. Jónsson, H.; Mills, G.; Jacobsen, K. W. In Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, B. J.; Ciccotti, G.; Coker, D. F., Eds.; World Scientific: Singapore, 1998; p 385.
30. Burdett, J. K.; Hughbanks, T.; Miller, G. J.; Richardson, J. W.; Smith, J. V. J. Am. Chem. Soc. 1987, 109, 3639
31. Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Science 2008, 321, 792
32. Di Valentin, C.; Pacchioni, G.; Selloni, A. Phys. Rev. Lett. 2006, 97, 166803
33. Di Valentin, C.; Pacchioni, G.; Selloni, A. J. Phys. Chem. C 2009, 113, 20543
34. CRC Handbook of Chemistry and Physics, 89 th ed.; Taylor and Francis: Boca Raton, FL, 2009.