First-Principles Simulations for Morphology and Structural Evolutions of Catalysts in Oxygen Evolution Reaction

Developing a robust catalyst for the oxygen evolution reaction is the major challenge in the field of renewable energy. The difficulty comes from not only the low intrinsic activity, but also the structural uncertainty of catalysts under the operating conditions. Therefore, finding the relationship between structural evolution and the OER activity is urgently required. At present, first-principles simulations have become a powerful tool to understand the mechanism of the OER at the atomic level. In this review, TiO₂ , MnO_x , and CoS₂ are used as examples to demonstrate how first-principles calculations can predict the morphology of nanoparticles, explore the pathway of electrochemically induced phase transition, and resolve the structure of a heterojunction. With these new theoretical techniques, the structure-activity relationship of the OER for a complex catalytic system can be determined without experimental inputs. Such a bottom-up strategy holds great promise to reveal the active site and mechanism of a complex catalytic system from first-principles calculations.