期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 114, 期 14, 页码 6791-6801出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp911639e
关键词
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资金
- National Natural Science. Foundation of China [20590363, 20876163, 10979068]
- State Key Fundamental Research Program [200703216401]
- Deutsche Forschungsgemeinschaft (DFG) through Collaborative Research Center [Sfb 546]
Density-functional theory together with large surface clusters is applied to study elementary processes of the catalytic sulfidation of the MoO3(010) surface For all sites, surface oxygen is found to bind more strongly with its substrate environment than the corresponding sulfur substitute with binding distances that are shorter for oxygen than for sulfur Sulfur-oxygen exchange reactions are energetically preferred over sulfur adsorption at MoO3(010) The first and second sulfur substitution takes place preferentially at the terminal oxygen site O(1) where the two steps are energetically similar Further, sulfur binding is found to be facilitated by the existence of surface oxygen vacancies where sulfur substitution takes place preferentially at the terminal oxygen sites O(1) and O(1)' On the basis of the theoretical results, different sulfidation schemes are considered. They indicate that sulfidation of the MoO3 sin face is facilitated by hydrogen participating in the reaction
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