Perspective on theoretical methods and modeling of electro-catalysis processes

Electro-catalysis is expected to be a promising alternative for energy conversion in a clean way and the searching for effective and stable electro-catalysts is the fundamental. Theoretical calculations play an important role in the rational design and optimizing the performance of electro-catalysts by revealing the active sites for the activity and corresponding reaction mechanisms. However, the simulation of electrochemical processes in realistic conditions, for instance, the electrode-electrolyte interface structure and dynamic movement of species around the interface, is still limited. In this review, we summarize advances in theoretical methods and models for the description of thermodynamics and kinetics in electro-catalysis, including the solvent effects, externally applied potentials, and many-body interactions. Multiple innovative methods and models are covered with specific examples, and the scope for future development are discussed.