Introduction to Computational Electrochemistry

Introduction to Computational Electrochemistry: Modelling Methods and Applications in Interfacial Phenomena, Electrocatalysis, and Energy Storage provides a complete overview of computational approaches and methods for understanding and tailoring complex electrochemical processes, collectively referred to as computational electrochemistry.

Following a brief introduction to this emerging field, various methodologies are presented to address the intricate processes involved in electrochemical energy interconversion. Emphasis is placed on state-of-the-art multiscale approaches for the advanced simulation of electrochemical interfaces. Recent advancements in incorporating both the electronic responses of electrodes and the molecular dynamic responses of electrolytes are highlighted, enabling a deeper understanding of the physicochemical processes occurring at electrode-electrolyte interfaces. By compiling recent method developments, 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. It also introduces applications of modern computational chemistry to various electrochemical systems. These include electrocatalytic systems for efficient energy conversion and energy storage systems such as batteries and supercapacitors. By presenting case studies illustrating how simulations can elucidate underlying mechanisms, explain experimental observations, and guide the design of improved systems, it shows how computational electrochemistry increasingly interplays with experiments in the field of electrochemistry.

Introduction to Computational Electrochemistry: Modelling Methods and Applications in Interfacial Phenomena, Electrocatalysis, and Energy Storage is intended for computational and experimentally oriented researchers who are working in the field of electrochemistry, particularly those addressing complex interfaces at various scales. It is especially suitable for supporting the education of graduate students and postdoctoral fellows, with a focus on both methodological development and high-level, challenging applications.

• Multi-disciplinary resource that allows access to the field from various perspectives, unifying ideas and concepts by covering quantum chemistry to describe chemical reactions, surface science to study processes at catalyst surfaces, materials science to optimize catalysts, chemical engineering to optimize mass transport and multi-scale factors
• Introduces recent advances in modelling electrochemical interfaces as electrochemical systems have recently gained significant attention due to the growing importance of renewable energy technologies
• Aims to help students gain understanding of the field by mixing cutting-edge research developments in both methods and applications in an educational context to create an up-to-date introduction to computational electrochemistry