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首页> 外文期刊>Catalysis science & technology >Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)(4) iron-phosphate surfaces: a first-principles study
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Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)(4) iron-phosphate surfaces: a first-principles study

机译：(在)氧发生反应transition-metal-doped Fe3Co (PO4) (4)磷酸铁表面:采用基于研究

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摘要

A series of transition-metal-doped Fe1-xMxCo(PO4)(4)(010) and Fe3Co1-xMx(PO4)(4)(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their mechanistic and thermodynamic prospects for oxygen-evolution reactions (OER), as part of the overall electrochemical water-splitting process. These doped surfaces have been analysed systematically by DFT calculations, scrutinising their underlying electronic- and nuclear-structure characteristics and thermodynamic-energetics profiles, to assess their OER viability, including consideration and comparison of charge-density effects for the transition-metal dopants. In particular, all of the reaction steps for the overall OER reaction schemes have been explored on all possible surface reaction sites, and the energy profile and associated free-energy-change effects have been computed and discussed. Iron replaced by osmium shows a most promising catalysing effect for all reactions at Co surface sites.
机译：一系列transition-metal-dopedFe1-xMxCo (PO4)(4)(010)和Fe3Co1-xMx (PO4) (4) (010) electro-catalyst表面(M = Mn,操作系统,俄文,Rh和红外)通过密度泛函理论(DFT)建模衡量他们的机械和热力学前景(OER)氧发生反应,作为整个电化学的一部分水分解的过程。系统地分析了DFT吗计算,审查他们的基础电子和核结构特征和thermodynamic-energetics概要文件,评估OER可行性,包括考虑比较的电荷密度的影响过渡金属掺杂物。整个OER的反应步骤的反应计划一直在探索所有可能的表面反应的网站,和能源配置文件和相关的自由能的变化影响被计算和讨论。锇显示了一个最有前途的催化效果所有反应在表面有限公司网站。

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