| Influence of PtMo Structure and Composition on the Adsorption Energies, Adsorption Site and Vibrational Frequency of Carbon Monoxide |
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| 作者姓名： | JI Zhi Abraham F. Jalbou LI Jun-Qian |
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| 作者单位： | [1]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China [2]Institute of Chemistry, National Autonomous University of Mexico, Mexico City, MX [3]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on theStructure of Matter, The Chinese Academy of Sciences, Fuzhou, Fujian 350002, China |
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| 摘 要： | Density functional theory periodic slab calculations were carried out for CO adsorption on a series of Mo modified Pt(111) surfaces to provide an insight into the interaction between CO and doped metal surface, an important issue in CO oxidation as well as in promotion and poisoning effects of catalysis. The modification of adsorption properties with respect to those of adsorption on the pure Mo(110) and Pt(111) is described in terms of changes in the adsorption energies, adsorption sites and vibrational properties occurring upon alloying. We believe that the present DFT calculations can provide important information into optimal alloy composition for CO-tolerance, which is not easily obtained by experimental methods.
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| 关 键 词： | 密度函数计算 吸附 钼 铂 一氧化碳 二价金属表面 |
| 收稿时间： | 2006-10-31 |
| 修稿时间： | 2006-10-312007-03-12 |
Influence of PtMo Structure and Composition on the Adsorption Energies, Adsorption Site and Vibrational Frequency of Carbon Monoxide |
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| JI Zhi Abraham F. Jalbou LI Jun-Qian.Influence of PtMo Structure and Composition on the Adsorption Energies, Adsorption Site and Vibrational Frequency of Carbon Monoxide[J].Chinese Journal of Structural Chemistry,2007,26(7):843-849. |
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| Authors: | JI Zhi Abraham F Jalbout LI Jun-Qian |
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| Abstract: | Density functional theory periodic slab calculations were carried out for CO adsorption on a series of Mo modified Pt(111) surfaces to provide an insight into the interaction between CO and doped metal surface, an important issue in CO oxidation as well as in promotion and poisoning effects of catalysis. The modification of adsorption properties with respect to those of adsorption on the pure Mo(110) and Pt(111) is described in terms of changes in the adsorption energies, adsorption sites and vibrational properties occurring upon alloying. We believe that the present DFT calculations can provide important information into optimal alloy composition for CO-tolerance, which is not easily obtained by experimental methods. |
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| Keywords: | density functional calculations adsorption molybdenum platinum carbon monoxide bimetallic surfaces Adsorption Composition Structure Influence Carbon Monoxide Vibrational Frequency experimental methods present information optimal alloying composition adsorption properties changes modification pure CO oxidation promotion poisoning |
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