| A combined electrochemical and DFT study of the lattice strain effect on the surface reactivity of Pd |
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| 作者姓名： | You Gui Chen Lin Zhuang Jun Tao Lu |
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| 作者单位： | You Gui Chen Lin Zhuang~* Jun Tao Lu Department of Chemistry，Wuhan University，Wuhan 430072，China |
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| 基金项目： | 国家自然科学基金;教育部新世纪优秀人才支持计划 |
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| 摘 要： | We report a combined study of electrochemical experiments and ab initio calculations on tuning the surface reactivity of Pd via a compressive lattice strain achieved by employing nanoparticles of Pd-Cu alloys with a Pd-rich surface.Surface oxygen-containing species were used as the probing molecule for revealing the surface reactivity.Both density functional theory (DFT) calculations and experiments showed linear relationships,with very close slopes,between the adsorption strength of OH_(ads) and the Pd lattice constant.Not only is this work a successful realization of controllable modulation in the surface reactivity,but it also provides valuable information for the rational design of Pd-based catalysts for fuel cell applications.
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| 关 键 词： | 晶格变形 密度函数 电催化 化学实验 |
| 收稿时间： | 14 March 2007 |
| 修稿时间： | 2007-03-14 |
A combined electrochemical and DFT study of the lattice strain effect on the surface reactivity of Pd |
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| You Gui Chen Lin Zhuang Jun Tao Lu.A combined electrochemical and DFT study of the lattice strain effect on the surface reactivity of Pd[J].Chinese Chemical Letters,2007,18(10):1301-1304. |
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| Authors: | You Gui Chen Lin Zhuang Jun Tao Lu |
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| Institution: | Department of Chemistry, Wuhan University, Wuhan 430072, China |
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| Abstract: | We report a combined study of electrochemical experiments and ab initio calculations on tuning the surface reactivity of Pd via a compressive lattice strain achieved by employing nanoparticles of Pd-Cu alloys with a Pd-rich surface.Surface oxygen-containing species were used as the probing molecule for revealing the surface reactivity.Both density functional theory (DFT) calculations and experiments showed linear relationships,with very close slopes,between the adsorption strength of OH_(ads) and the Pd lattice constant.Not only is this work a successful realization of controllable modulation in the surface reactivity,but it also provides valuable information for the rational design of Pd-based catalysts for fuel cell applications. |
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| Keywords: | palladium Lattice strain Reactivity Density functional theory Electrocatalysis |
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