【摘要】 为深入了解催化剂中晶体缺陷对析氧反应（oxygen evolution reaction, OER）催化性能的影响，运用第一性原理研究S空位对Ni₃S₂（101）晶面的影响，并通过O原子补偿空位提高催化剂的催化活性.计算结果表明：空位的引入有利于OER过程中含氧中间体的吸附，但却严重阻碍了其解吸附，导致催化活性降低；当O原子通过替位掺杂对S空位进行补偿时，可有效改善催化剂活性位点的解吸附能力，使缺陷体系的催化活性得到大幅提高.本文所得结果为设计高效的Ni₃S₂基二维电催化剂提供了参考.更多还原

【Abstract】 In order to understand the effect of crystal defects on the catalytic performance of oxygen evolution reaction（OER）, the effect of S vacancies on the crystalline surface of Ni₃S₂（101） is investigated by first principles, and the catalytic activity of the catalyst is improved by compensating the vacancies with O atoms. The calculated results show that the introduction of vacancy is beneficial to the adsorption of oxygen-containing intermediates in OER process, but it seriously hinders the desorption and lands to the decrease of catalytic activity; when the S vacancies are compensated by O-atom substitution doping, the desorption capacity of the active sites of the catalyst can be effectively improved, resulting in a substantial increase in the catalytic activity of the defective system. The result obtained in this paper provides an important reference for the design of efficient Ni₃S₂-based two-dimensional electrocatalysts.更多还原