Surface reconstruction of CoO (111) and its effects on the formation of oxygen vacancy and OER activity

The surface reconstruction and its effect on the oxygen vacancy (VO) 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 VO at the surface of CoO (111). The existence of VO 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 VO is revealed. Our investigation provides a theoretical basis for the design and application of Co-based OER catalysts.

Automated summary

The study reveals that surface reconstruction of CoO (111) enhances OER activity and stability of VO, leading to changes in electron accumulation, bonding state between Co and O atoms, and adsorption of OH. The findings provide a theoretical basis for the design and application of Co-based OER catalysts.