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

Developing a robust catalyst for 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 in the operating conditions. Therefore, finding the relationship between the structural evolution and the OER activity is urgent. At present, first-principles simulations have become a powerful tool to understand the mechanism of OER in atomic level. In this review, we take TiO2, MnOx, and CoS2 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, we can discover the structure-activity relationship of OER on a complex catalytic system without experimental inputs. Such a bottom-up strategy holds a great promise to reveal the active site and mechanism of a complex catalytic system using first-principles calculations.