| 碱性介质中CO对甲醇在PtAu(111)和Pt(111)表面氧化生成甲酸的影响的第一性原理研究(英文) |
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| 作者单位： | 1. College of Chemistry and Enviromental Engineering, Shanxi Datong University, Datong 037009, Shanxi Province, P. R. China;2. Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Nankai University, Tianjin 300071, P. R. China;3. Department of Chemistry and the Tianjin Key Laboratory of Metal and Molecule-based Material Chemistry, Nankai University, Tianjin 300071, P. R. China |
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| 基金项目： | the National Natural Science Foundation of China(21503122, 21346002);Natural Science Foundation of Shanxi forYouths, China(2014021016-2);Scientific and Technological Programs in Shanxi Province, China(2015031017);Foundation of Key Laboratoryof Advanced Energy Materials Chemistry (Ministry of Education), China |
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| 摘 要： | 采用密度泛函理论计算研究了碱性介质中甲醇在清洁的Pt Au(111)和Pt(111)表面、及有CO存在的Pt Au(111)和Pt(111)表面的氧化。计算结果表明,在碱性介质中,预吸附的CO促进了甲醇在Pt Au(111)和Pt(111)表面氧化的每一步反应,这与其在Au(111)表面的作用相似。究其原因,是由于CO的吸附增强了OH的稳定性和碱性,从而增强了OH夺取氢原子的能力。
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| 关 键 词： | 甲醇氧化 M(111) (M = PtAu Pt) 碱性介质 CO促进作用 密度泛函理论计算 |
| 收稿时间： | 2015-09-28 |
First-Principles Study of Effect of CO to Oxidize Methanol to Formic Acid in Alkaline Media on PtAu(111) and Pt(111) Surfaces |
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| Authors: | Jian-Hong LIU Cun-Qin Lü Chun JIN Gui-Chang WANG |
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| Institution: | 1. College of Chemistry and Enviromental Engineering, Shanxi Datong University, Datong 037009, Shanxi Province, P. R. China;2. Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Nankai University, Tianjin 300071, P. R. China;3. Department of Chemistry and the Tianjin Key Laboratory of Metal and Molecule-based Material Chemistry, Nankai University, Tianjin 300071, P. R. China |
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| Abstract: | Density functional theory calculations have been performed to investigate methanol oxidation to formic acid on PtAu(111) and Pt(111) surfaces with and without CO in alkaline media. The calculated results show that the pre-adsorbed CO species promotes almost every step involved in the oxidation of methanol on PtAu(111) and Pt(111) surfaces, which is similar to that observed on a Au(111) surface. These findings may be attributed to the relatively high stability and strong basicity of the OH species induced by the adsorption of CO, and the enhanced ability to strip the H atoms. |
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| Keywords: | Methanol oxidation M(111) (M = PtAu Pt) Alkaline medium CO promotion effect Density functional theory calculation |
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