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202202004.pdf
文章编号： 1672-6987（2022）02-0026-06； DOI： 10.16351/j.1672-6987.2022.02.004
段升权， 高洪涛*(青岛科技大学 化学与分子工程学院，山东 青岛 266042)
摘要： 磷化钴(CoP)是迄今为止发现的最有前途的析氢反应(HER)电催化剂之一，本工作通过密度泛函理论的计算，对吸附在钴封端表面上的氢原子进行了热力学分析，研究了CoP(111)晶面的HER活性并通过掺杂改善其性能。计算结果表明：CoP(111)晶面具有较好的析氢活性，并且表面掺杂Mn、Os等原子可提高其催化性能。
关键词： 磷化钴(111)； 析氢反应； 掺杂
中图分类号： O 643文献标志码： A
引用格式： 段升权， 高洪涛. 磷化钴(111)面析氢性能的第一性原理［J］. 青岛科技大学学报(自然科学版), 2022, 43(2): 26-31.
DUAN Shengquan, GAO Hongtao. First-principles study on hydrogen evolution performance of cobalt phosphide (111) surface［J］. Journal of Qingdao University of Science and Technology（Natural Science Edition), 2022， 43（2）： 26-31.
First-principles Study on Hydrogen Evolution Performance of
Cobalt Phosphide (111) Surface
DUAN Shengquan, GAO Hongtao
(College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042, China)
Abstract: Cobalt phosphide (CoP) is one of the most promising hydrogen evolution reaction (HER) electrocatalysts discovered so far. In this paper, through the calculation of density functional theory, the thermodynamic analysis of the hydrogen atoms adsorbed on the cobalt-terminated surface was carried out. The HER activity of the CoP(111) crystal plane was studied, which was potentially improved by doping. The calculation results indicated that the CoP(111) crystal plane exhibited good hydrogen evolution activity, and the substitute doping of Mn, Os and other atoms could improve its catalytic performance. It provided the theoretical understanding for HER performance of CoP and its relative electrocatalysts.
Key words: cobalt phosphide (111); hydrogen evolution reaction; doping
收稿日期： 2021-03-16
基金项目： 国家自然科学基金项目(41573103)；山东省重点研发项目(2018GGX102004).
作者简介： 段升权（1994—），男，硕士研究生.*通信联系人.
