Progress in DFT study on 3d transition metal oxide/hydroxide electrocatalyst for oxygen evolution

Oxygen evolution reaction (OER) is a key reaction in electrochemical energy conversion and storage devices such as water electrolyzer and rechargeable metal-air battery.The design and application of efficient OER electrocatalysts rely largely on understanding of the mechanism and structure-activity relationship at the atomic scale.In this article, we briefly overview recent progress made in density functional theory (DFT) studies on 3d transition metal (e.g., Mn, Fe, Co and Ni) oxide/hydroxide electrocatalysts for the OER.Using DFT correlated by on-site coulomb interactions (DFT+U), much insight can be gained in elucidating the effect of crystal structure, element doping, defect formation and substrate loading on the catalytic activity.Furthermore, representative examples and discussions are provided on the efficient strategies to improve the performance of 3d transition metal-based electrocatalysts.