| Density functional study on mechanism of CO oxidation with activated water on O/Au （1 1 1 ） surface |
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| 作者姓名： | ZHANG WenHua LI ZhenYu LUO Yi YANG JinLong |
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| 作者单位： | [1]Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China [2]Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-10691 Stockholm, Sweden. |
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| 基金项目： | Supported by the National Natural Science Foundation of China (Grand Nos. 50721091, 20533030, and 50731160010);;National Key Basic Research Program (Grant No. 2006CB922004);;University of Science and Technology of China (UST-C)-Hewlett Packard (HP) High Performancse Computing Center,Supercomputing Center of Chinses Academy of China and Shanghai Supercomputer Center |
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| 摘 要： | With density functional theory, the mechanism of water-enhanced CO oxidation on oxygen pre-covered Au （111） surface is theoretically studied. First, water is activated by the pre-covered oxygen atom and dissociates to OHads group. Then, OHads reacts with COads to form chemisorbed HOCOads, Finally, with the aid of water, HOCOads dissociates to CO2. The whole process can be described as 1/2H2Oads ＋ H2Oads ＋ 1/2Oads＋ COads→H3Osds ＋ CO2, gas. One CO2 is formed with only 1/2 pre-covered oxygen atom. That is why more CO2 is observed when water is present on oxygen pre-covered Au （111） surface. Activation energy of each elementary step is low enough to allow the reaction to proceed at low temperature.
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| 关 键 词： | 密度泛函理论 CO氧化 活性水 表面 二氧化碳气体 机理 金 氧原子 |
| 收稿时间： | 2008-11-15 |
| 修稿时间： | 2008-12-11 |
Density functional study on mechanism of CO oxidation with activated water on O/Au (111) surface |
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| ZHANG WenHua,LI ZhenYu,LUO Yi,YANG JinLong.Density functional study on mechanism of CO oxidation with activated water on O/Au (111) surface[J].Chinese Science Bulletin,2009,54(11):1973-1977. |
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| Authors: | Zhang WenHua Li ZhenYu Luo Yi Yang JinLong |
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| Institution: | (1) Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, 230026, China;(2) Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-10691 Stockholm, Sweden |
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| Abstract: | With density functional theory, the mechanism of water-enhanced CO oxidation on oxygen pre-covered Au (111) surface is theoretically
studied. First, water is activated by the pre-covered oxygen atom and dissociates to OHads group. Then, OHads reacts with COads to form chemisorbed HOCOads. Finally, with the aid of water, HOCOads dissociates to CO2. The whole process can be described as 1/2H2Oads + H2Oads + 1/2Oads + COads → H3Oads + CO2, gas. One CO2 is formed with only 1/2 pre-covered oxygen atom. That is why more CO2 is observed when water is present on oxygen pre-covered Au (111) surface. Activation energy of each elementary step is low
enough to allow the reaction to proceed at low temperature.
Supported by the National Natural Science Foundation of China (Grand Nos. 50721091, 20533030, and 50731160010), National Key
Basic Research Program (Grant No. 2006CB922004), University of Science and Technology of China (USTC)-Hewlett Packard (HP)
High Performancse Computing Center, Supercomputing Center of Chinses Academy of China and Shanghai Supercomputer Center |
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| Keywords: | density functional theory reaction mechanism water activated CO oxidation Au(111) surface |
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