Ni2B(001)析氧反应性能的第一性原理

全文下载： 202306006.pdf

文章编号： 1672-6987（2023）06-0057-06； DOI： 10.16351/j.1672-6987.2023.06.006

虞江涛， 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： 采用基于第一性原理计算方法探讨了Ni2B(001)晶面的电子结构和析氧反应(OER)性能。研究发现：Ni2B(001)有着优异的电导率和OER活性。同周期过渡金属掺杂可有效地调节Ni2B(001)电子特性并提高其OER活性，Cr掺杂效果尤其明显。电荷密度和d带中心分析表明，掺杂原子M周围产生了更多的电子空穴，表面原子的d带中心更靠近费米能级，电子迁移率更高，OER催化活性更强。OER四电子反应过程中的第三步，即由中间体*O至*OOH的反应为电势决定步骤，当过电势为1500 V时，OER反应自发进行。

关键词： Ni2B(001)； 析氧反应； 第一性原理

中图分类号： O 643文献标志码： A

引用格式： 虞江涛，高洪涛. Ni2B(001)析氧反应性能的第一性原理［J］. 青岛科技大学学报(自然科学版), 2023, 44（6）： 57-62.

Yu Jiangtao, GAO Hongtao. First-principles study on oxygen evolution reaction performance of Ni2B(001)［J］. Journal of Qingdao University of Science and Technology（Natural Science Edition), 2023， 44（6）： 57-62.

First-principles Study on Oxygen Evolution Reaction Performance of Ni2B(001)

YU Jiangtao, GAO Hongtao

(College of Chemical and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042, China)

Abstract: The electronic properties and oxygen evolution reaction (OER) performance of Ni2B(001) facet have been investigated in this work by using first-principles calculations based on density functional theory. It was found that Ni2B(001) facet exhibited excellent electrical conductivity and OER activity. Homo-periodic transition metal doping could effectively modulate the electronic properties and improve the OER activity of Ni2B(001) facet, and Cr doping was particularly effective. Charge density and d-band center analysis showed that more electron holes were generated around the doped atom M, the d-band center of the surface atoms were closer to the Fermi energy level, the electron mobility was higher and the OER catalytic activity was stronger. The reaction of the intermediate *O to *OOH was the potential-determining step in the OER four-electron reaction process, with the OER reaction proceeding spontaneously at an overpotential of 1500 V. The results of this study provide a reference for the design and synthesis of OER electrocatalysts.

Key words: Ni2B(001); oxygen evolution reaction; first-principles calculations

收稿日期： 2022-11-11

基金项目： 山东省自然科学基金项目(ZR2021MB049).

作者简介： 虞江涛(1996-)，男，硕士研究生.*通信联系人.