Predicted oxidation of CO catalyzed by Au nanoclusters on a thin defect-free MgO film supported on a Mo(100) surface

Journal of the American Chemical Society

Volumn 129, Issue 8, 2007, Pages 2228-2229

  Zhang, Chun ^a   Yoon, Bokwon ^a   Landman, Uzi ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON MONOXIDE; GOLD; MAGNESIUM OXIDE; MOLYBDENUM;

ADSORPTION; ARTICLE; CATALYSIS; COMPUTER PREDICTION; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; FILM; NANOANALYSIS; NANOCATALYSIS; OXIDATION KINETICS; REACTION ANALYSIS;

ADSORPTION; CARBON MONOXIDE; CATALYSIS; GOLD; MAGNESIUM OXIDE; MEMBRANES, ARTIFICIAL; MODELS, MOLECULAR; MOLYBDENUM; NANOSTRUCTURES; OXIDATION-REDUCTION; SURFACE PROPERTIES;

EID: 33847690610     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0684545     Document Type: Article

References (20)

1. Henry, C. R. Surf. Sci. Rep. 1998, 31, 231.
2. Ertl, G.; Freund, H.-J. Phys. Today 1999, 52 (1), 32.
3. Haruta, M. Catal. Today 1997, 36, 153.
4. Valden, M.; Lai, X.; Goodman, D. W. Science 1998, 281, 1647.
5. Sanchez, A.; Abbet, S.; Heiz, U.; Schneider, W.-D.; Häkkinen, H.; Barnett, R. N.; Landman, U. J. Phys. Chem. A 1999, 103, 9573.
6. Häkkinen, H.; Abbet, S.; Sanchez, A.; Heiz, U.; Landman, U. Angew. Chem., Int. Ed. 2003, 42, 1297.
7. Yoon, B.; Häkkinen, H.; Landman, U.; Wörz, A. S.; Antonietti, J.-M.; Abbet, S.; Judai, K.; Heiz, U. Science 2005, 307, 403.
8. Heiz, U.; Landman, U. Nanocatalysis: Springer: New York, 2006.
9. This scheme is commonly employed in experimental studies of Au nanstructures adsorbed on MgO films: see Wu, M.-C.; Corneille, J. S.; Estrada, C. A.; He, J. W.; Goodman, D. W. Chem. Phys. Lett. 1991, 182, 472 (see also refs 5 and 8).
10. Ricci, D.; Bongiorno, A.; Paccioni, G.; Landman, U. Phys. Rev. Lett. 2006, 97, 36106.
11. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, R558.
12. Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169.
13. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
14. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
15. Giordano, L.; Baistrocchi, M.; Pacchioni, G. Phys. Rev. B 2005, 72, 115403.
16. Giordano, L.; Goniakowski, J.; Pacchioni, G. Phys. Rev. B 2003, 67, 045410.
17. Molina, L. M.; Hammer, B. Phys. Rev. B 2004, 69, 155424.
18. Li, J.; Li, X.; Zhai, H.-J.; Wang, L.-S. Science 2003, 299, 864.
19. An estimate of the excess charge on the adsorbed oxygens is obtained by integrating the charge density in the two oxygen Voronoi cells and subtracting the number of valence electrons (6) of a free oxygen. The Voronoi cell is a generalization of the Wigner-Seitz cell, see the definition in Okabe, A.; Boots, B.; Sugihara, K. Spatial Tesellations: Concepts and Applications of Voronoi Diagrams, 2nd ed.; Wiley: New York, 2000.
20. Reaction barriers were determined via constrained total energy minimization with all degrees of freedom allowed to relax along a path where the varied reaction coordinate is the distance between the C atoms of the CO and the nearest oxygen atom of the activated molecule.