Ni2P析氧反应前驱催化机理的理论研究
首发时间:2019-04-25
摘要:本文采用密度泛函理论,对Ni2P表面的析氧反应机理进行了系统的研究。理论研究发现,Ni2P的OER机理中O*,OH*的自由能较低,反应的决速步为*OOH生成过程。决速步之前,Ni2P表面会优先形成羟基化表面,符合实验中Ni2P前驱催化机理的预测。通过对O覆盖度对机理的影响研究,发现随着O*覆盖度的增加,表面的稳定性增加,反应的过电位降低。Ni2P的OER过电位降低过程与Ni2P表面Ni三元环结构和电导性质密切相关。
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Theoretical Study on Catalytic Mechanism of Ni2P for Oxygen Evolution Reaction
Abstract:In this paper, the mechanism of oxygen evolution reaction on the surface of Ni2P was investigated via density functional theory. These studies have found that the Gibbs free energies of O* and OH* generations in the OER process of Ni2P were low, and the rate-determining step was the formation process of OOH*. It is deduced that the surface of Ni2P were preferentially hydroxylated before the rate-determining step, which was consistent with the experiments results. It was found that with the increase of O* coverage, the stability of the surface increases and the overpotential of the reaction decreases. The overpotential reduction of OER in Ni2P was closely related to the three-membered ring structure of Ni and the conductivity of Ni2P surface.
Keywords: density functional theory Ni2P oxygen evolution reaction
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