期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 11, 页码 3741-3745出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp23755e
关键词
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资金
- National Basic Research Program [2011CB808505, 2010CB732300]
- National Natural Science Foundation of China [21073060]
- Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning
Reactivity of supported gold catalysts is a hot topic in catalysis for many years. This communication reports an investigation on the dissociation of molecular hydrogen at the perimeter sites of Au/TiO2 and the spillover of hydrogen atoms from the gold to the support using density functional theory calculations. It is found that the heterolytic dissociation is favoured in comparison with homolytic dissociation of molecular hydrogen at the perimeter sites. However, the surface oxygen of the rutile TiO2(110) surface at these sites can be readily passivated by the formed OH, suggesting that further dissociation of molecular hydrogen may occur at pure gold sites.
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