Introduction to Computational Electrochemistry

Introduction to Computational Electrochemistry: Modelling Methods and Applications in Interfacial Phenomena, Electrocatalysis, and Energy Storage addresses the various methodologies and intricate processes involved in electrochemical energy interconversion. Recent advancements in incorporating both the electronic responses of electrodes and the molecular dynamic responses of electrolytes are highlighted, thus enabling a deeper understanding of the physicochemical processes occurring at electrode-electrolyte interfaces. The book also introduces applications of modern computational chemistry to various electrochemical systems, including electrocatalytic systems for efficient energy conversion and energy storage systems such as batteries and supercapacitors. Emphasis is placed on state-of-the-art multiscale approaches for the advanced simulation of electrochemical interfaces. By presenting case studies that illustrate underlying mechanisms, explaining experimental observations, and guiding the design of improved systems, the book shows how computational electrochemistry increasingly interplays with experiments in the field of electrochemistry. This book aims to help pave the way for near-future developments that will unravel the atomic details of electrochemical interfaces and foster the growth of non-conventional methodological approaches.