The surface reconstruction and its effect on the oxygen vacancy (V_O) formation and OER performance of CoO (111) surface are studied using the first principles calculations. The surface reconstruction from the CoO₆ octahedrons to the CoO₄ tetrahedrons is revealed at CoO (111) surface, which enhances the OER activity and the stability of V_O at the surface of CoO (111). The existence of V_O changes the electron accumulation around the Co atoms and the bonding state between Co and O atoms, and thus, affects the adsorption of OH and deprotonation process. By analyzing the electron structure, the nature of the activity changes at Co sites due to the surface reconstruction and the introduction of V_O is revealed. Our investigation provides a theoretical basis for the design and application of Co-based OER catalysts.

使用第一性原理计算研究了表面重构及其对CoO（111）表面的氧空位（V _O）形成和OER性能的影响。在CoO（111）表面揭示了从CoO ₆八面体到CoO ₄四面体的表面重构，这增强了OER活性和CoO（111）表面的V _O稳定性。V _O的存在改变了Co原子周围的电子积累以及Co和O原子之间的键合状态，从而影响了OH的吸附和去质子过程。通过分析电子结构，由于表面重构和V _O的引入，活性的性质在Co位点发生了变化。被揭示。我们的研究为钴基OER催化剂的设计和应用提供了理论依据。