Abstract

Theoretical frameworks have given a general guideline to electrochemists for understanding the multiscale nature of electrochemical reactions. The Nernst equation, Butler-Volmer equation, and Nernst-Planck equation are the major frameworks to understand thermodynamics, kinetics, and transport phenomena. However, these key theories are not efficient enough to figure out every detail with the development of rapid nanotechnologies, the enormously expanded material space, different cell configurations, and versatile reactions. Computational electrochemistry investigates electrochemical phenomena, including the interface, charge transfer, and mass transport. It can effectively address many intriguing questions with the help of different levels of theories and computational approaches. Atomic-scale computational chemistry has gained attention since Professor Nørskov successfully explained the ‘origin of overpotential’ at different oxide materials for oxygen evolution reactions. After this theory, a.k.a., d-band theory, the computational electrochemistry in atomic resolution has been widely developed by many theoretical electrochemistry groups worldwide. In this seminar, I will discuss the brief history of atomic-scale computational electrochemistry and its applications to electrocatalysis. A short summary of the current state of its development including utilisation of machine learning potential will also be covered. Finally, its potential application to understand wide range of phenomena in (photo)electrochemical system, next generation batteries, and catalysis will be discussed.