Heterogeneous catalysis through subsurface sites

Journal of the American Chemical Society

Volumn 122, Issue 8, 2000, Pages 1796-1801

  Ledentu, V ^b   Dong, W ^b   Sautet, P ^a,b  

^a CNRS   (France)

^b UNIVERSITÉ DE LYON   (France)

Author keywords

[No Author keywords available]

Indexed keywords

NICKEL;

ARTICLE; CATALYSIS; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; OXIDATION; REACTION ANALYSIS;

EID: 0034050740     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja983975g     Document Type: Article

References (40)

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37. (b) Kratzer, P.; Hammer, B.; Nørskov, J. K. J. Chem. Phys. 1996, 105, 5595 (periodic supercell calculations similar to those performed in the present work). Taking into account of the different coverages, the energy at the TS we found (0.82 eV) is in qualitative agreement with the previous calculations: 0.73 eV in (a); 1.12 eV in (b). The experimental estimation is 0.53-0.55 eV (Lee, M. B.; Yang, Q. Y.; Ceyer, S. T. J. Chem. Phys. 1987, 87, 2724. Beebe, T. P.; Goodman, D. W.; Kay, B. D.; Yates, J. T. J. Chem. Phys. 1987, 87, 2305).
38. (b) Kratzer, P.; Hammer, B.; Nørskov, J. K. J. Chem. Phys. 1996, 105, 5595 (periodic supercell calculations similar to those performed in the present work). Taking into account of the different coverages, the energy at the TS we found (0.82 eV) is in qualitative agreement with the previous calculations: 0.73 eV in (a); 1.12 eV in (b). The experimental estimation is 0.53-0.55 eV (Lee, M. B.; Yang, Q. Y.; Ceyer, S. T. J. Chem. Phys. 1987, 87, 2724. Beebe, T. P.; Goodman, D. W.; Kay, B. D.; Yates, J. T. J. Chem. Phys. 1987, 87, 2305).
39. (b) Kratzer, P.; Hammer, B.; Nørskov, J. K. J. Chem. Phys. 1996, 105, 5595 (periodic supercell calculations similar to those performed in the present work). Taking into account of the different coverages, the energy at the TS we found (0.82 eV) is in qualitative agreement with the previous calculations: 0.73 eV in (a); 1.12 eV in (b). The experimental estimation is 0.53-0.55 eV (Lee, M. B.; Yang, Q. Y.; Ceyer, S. T. J. Chem. Phys. 1987, 87, 2724. Beebe, T. P.; Goodman, D. W.; Kay, B. D.; Yates, J. T. J. Chem. Phys. 1987, 87, 2305).
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