Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation on TiO2 Supported Au

Physical Review Letters

Volumn 91, Issue 26 I, 2003, Pages 2661021-2661024

  Liu, Zhi Pan ^a   Gong, Xue Qing ^a   Kohanoff, Jorge ^a   Sanchez, Cristián ^a   Hu, P ^a  

^a QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CARBON MONOXIDE; CHARGE TRANSFER; DISSOCIATION; FERMI LEVEL; GOLD; INTERFACES (MATERIALS); OXIDATION; PROBABILITY DENSITY FUNCTION; TITANIUM DIOXIDE;

ABTIBONDING STATES; IONIC BONDING;

CATALYST ACTIVITY;

EID: 1042277412     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (25)

1. M. Haruta, Catal. Today 36, 153 (1997).
2. F. Cosandey and T. E. Madey, Surf. Rev. Lett. 8, 73 (2001).
3. B. Hammer and J. K. Norskov, Nature (London) 376, 238 (1995).
4. M. Valden, X. Lai, and D. W. Goodman, Science 281, 1647 (1998).
5. N. D. S. Canning, D. A. Outka, and R. I Madix, Surf. Sci. 141, 240 (1984).
6. M. Haruta, S. Tsubota, T. Kobayashi, H. Kageyama, M. J. Genet, and B. Delmon, J. Catal. 144, 175 (1993).
7. M. Schubert, S. Hackenberg, A. C. van Veen, M. Muhler, V. Plzak, and R. J. Behm, J. Catal. 197, 113 (2001).
8. R. J. H. Grisel and B. E. Nieuwenhuys, J. Catal. 199, 48 (2001).
9. J. D. Grunwaldt, C. Kiener, C. Wogerbauer, and A. Baiker, J. Catal. 186, 458 (1999).
10. H. Liu, A. I. Kozlov, A. P. Kozlova, T. Shido, and Y. Iwasawa, Phys. Chem. Chem. Phys. 1, 2851 (1999).
11. V. A. Bondzie, S. C. Parker, and C. T. Campbell, J. Vac. Sci. Technol. A 17, 1717 (1999).
12. C. Stampfl and M. Scheffler, Phys. Rev. Lett. 78, 1500 (1997).
13. M. Mavrikakis, P. Stoltze, and J. K. Norskov, Catal. Lett. 64, 101 (2000).
14. G. Mills, M. S. Gordon, and H. Meitu, Chem. Phys. Lett. 359, 493 (2002).
15. Z.-P. Liu, P. Hu, and A. Alavi, J. Am. Chem. Soc. 124, 7499 (2002).
16. L. M. Molina and B. Hammer, Phys. Rev. Lett. 90, 206102 (2003).
17. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys. Condens. Matter 14, 2745 (2002).
18. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
19. M. C. Payne et al., Rev. Mod. Phys. 64, 1045 (1992).
20. a from SIESTA is 0.79 eV consistent with the 0.80 eV barrier from CASTEP.
21. The CASTEP [19] calculation setup is the same as that reported in our previous papers [15,22]. In the SIESTA [17] calculations, Troullier-Martins norm-conserving scalar relativistic pseudopotentials were used. The semi-core states (3s, 3p) for Ti were treated explicitly. A double zeta plus polarization basis set was employed (except for Ti semicore states, for which a minimal set was employed). The energy cutoff for the real space grid used to represent the density was 120 Ry. The localization radii of the basis functions were determined from an energy shift of 0.025 eV (see Ref. [17] for details).
22. Z.-P. Liu and P. Hu, J. Am. Chem. Soc. 125, 1958 (2003).
23. 2 atoms fixed at their bulk-truncated positions.
24. N. Lopez and J. K Norskov, Surf. Sci. 515, 175 (2002).
25. E. Wahlstrom et al., Phys. Rev. Lett. 90, 026101 (2003).