Design of Electrocatalysts with High Performance Based on Thermodynamics and Kinetics: Progress and Prospects

Abstract Efficient and robust electrocatalysts play a central role in clean energy conversion, enabling a number of sustainable processes for future technologies. The traditional explorations of electrocatalyst relying on the trial‐and‐error approaches are definitely tedious and inefficient. Theoretical progresses on reactive thermodynamics and kinetics in recent years have initiated a powerful theory‐guided design strategy of electrocatalysts. Herein, this review first summarizes design principles for reactive activity and stability, presenting the thermodynamics, kinetics, and the synergistic thermokinetic correlation in electrocatalytic reaction. Second, the screening criterion, reasonable design, mechanistic understanding, and performance evaluation of the typical electrocatalysts as divided into the thermodynamics oriented‐, kinetics oriented‐, and thermokinetic correlation oriented‐designs are discussed. The necessity of correlating thermodynamics and kinetics into the rational design and mechanism clarification is highlighted. Finally, the conclusions and perspectives of the development of highly efficient electrocatalysts are proposed.