电化学催化的密度泛函研究 |
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引用本文: | 李莉,魏子栋. 电化学催化的密度泛函研究[J]. 电化学, 2014, 20(4): 307. DOI: 10.13208/j.electrochem.130893 |
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作者姓名: | 李莉 魏子栋 |
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作者单位: | 重庆大学化学化工学院,重庆 400044 |
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基金项目: | 国家自然科学基金项目(No.21176271,No.21276291)资助 |
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摘 要: | 围绕电化学催化问题,综述了密度泛函理论研究电极电势、电催化剂结构与物种的吸附脱附、电子转移以及电催化剂活性、稳定性的关系. 电极电势与金属催化剂d带中心影响着电极表面物种的形成、吸附和脱附,通过催化剂合金化或表面修饰、载体-催化剂相互作用可实现催化剂d带中心的调控,寻找最优吸附强度的催化剂,以期提高催化活性;通过电极电势与催化剂的HOMO能级的调控,实现与电子受体物质LUMO能级的匹配,达到促进或抑制催化剂与电子受体物质之间电子转移的快慢.
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关 键 词: | 电化学催化 密度泛函理论 d带中心 电子转移 Fermi能级 |
收稿时间: | 2013-12-13 |
Electrochemical Catalysis: A DFT Study |
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Abstract: | In this review, we focus on achievements in electro-catalysis based on the density function theory study. The relationships among the electrode potential, electronic structure of catalysts and electro-catalytic activity are summarized in three parts: the adsorption and desorption of species, electron transfer, and stability of catalysts. The electrode potential and the electronic structure (d-band center or Fermi (HOMO) energy) of catalysts significantly influence the formation, adsorption and desorption of surface species on electrode. The electro-catalytic activity can be improved by modulating the electrode potential and electronic structure of catalysts. |
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Keywords: | electrochemical catalysis density functional theory d band center electron transfer stability Fermi |
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