Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.

Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.

Catalysts speed up a chemical reaction or allow for reactions to take place that would not otherwise occur. The chemical nature of a catalyst and its structure are crucial for interactions with reaction intermediates. An electrocatalyst is used in an electrochemical reaction, for example in a fuel cell to produce electricity. In this case, reaction rates are also dependent on the electrode potential and the structure of the electrical double-layer. This work provides a valuable overview of this rapidly developing field by focusing on the aspects that drive the research of today and tomorrow. Key topics are discussed by leading experts, making this book a must-have for many scientists of the field with backgrounds in different disciplines, including chemistry, physics, biochemistry, engineering as well as surface and materials science. This book is volume XIV in the series "Advances in Electrochemical Sciences and Engineering".

Nanoscale Electrochemistry focuses on challenges and advances in electrochemical nanoscience at solid–liquid interfaces, highlighting the most prominent developments of the last decade. Nanotechnology has had a tremendous effect on the multidisciplinary field of electrochemistry, yielding new fundamental insights that have broadened our understanding of interfacial processes and stimulating new and diverse applications. The book begins with a tutorial chapter to introduce the principles of nanoscale electrochemical systems and emphasize their unique behavior compared with their macro/microscopic counterparts. Building on this, the following three chapters present analytical applications, such as sensing and electrochemical imaging, that are familiar to the traditional electrochemist but whose extension to the nanoscale is nontrivial and reveals new chemical information. The subsequent three chapters present exciting new electrochemical methodologies that are specific to the nanoscale, including "single entity"-based methods and surface-enhanced electrochemical spectroscopy. These techniques, now sufficiently mature for exposition, have paved the way for major developments in our understanding of solid–liquid interfaces and continue to push electrochemical analysis toward atomic-length scales. The final three chapters address the rich overlap between electrochemistry and nanomaterials science, highlighting notable applications in energy conversion and storage. This is an important reference for both academic and industrial researchers who are seeking to learn more about how nanoscale electrochemistry has developed in recent years. - Outlines the major applications of nanoscale electrochemistry in energy storage, spectroscopy and biology - Summarizes the major principles of nanoscale electrochemical systems, exploring how they differ from similar system types - Discusses the major challenges of electrochemical analysis at the nanoscale

Electrochemistry plays a key role in a broad range of research and applied areas including the exploration of new inorganic and organic compounds, biochemical and biological systems, corrosion, energy applications involving fuel cells and solar cells, and nanoscale investigations. The Handbook of Electrochemistry serves as a source of electrochemical information, providing details of experimental considerations, representative calculations, and illustrations of the possibilities available in electrochemical experimentation. The book is divided into five parts: Fundamentals, Laboratory Practical, Techniques, Applications, and Data. The first section covers the fundamentals of electrochemistry which are essential for everyone working in the field, presenting an overview of electrochemical conventions, terminology, fundamental equations, and electrochemical cells, experiments, literature, textbooks, and specialized books. Part 2 focuses on the different laboratory aspects of electrochemistry which is followed by a review of the various electrochemical techniques ranging from classical experiments to scanning electrochemical microscopy, electrogenerated chemiluminesence and spectroelectrochemistry. Applications of electrochemistry include electrode kinetic determinations, unique aspects of metal deposition, and electrochemistry in small places and at novel interfaces and these are detailed in Part 4. The remaining three chapters provide useful electrochemical data and information involving electrode potentials, diffusion coefficients, and methods used in measuring liquid junction potentials. * serves as a source of electrochemical information * includes useful electrochemical data and information involving electrode potentials, diffusion coefficients, and methods used in measuring liquid junction potentials * reviews electrochemical techniques (incl. scanning electrochemical microscopy, electrogenerated chemiluminesence and spectroelectrochemistry)

The new edition of the cornerstone text on electrochemistry Spans all the areas of electrochemistry, from the basicsof thermodynamics and electrode kinetics to transport phenomena inelectrolytes, metals, and semiconductors. Newly updated andexpanded, the Third Edition covers important new treatments, ideas,and technologies while also increasing the book's accessibility forreaders in related fields. Rigorous and complete presentation of the fundamentalconcepts In-depth examples applying the concepts to real-life designproblems Homework problems ranging from the reinforcing to the highlythought-provoking Extensive bibliography giving both the historical developmentof the field and references for the practicing electrochemist.

Electrochemistry is an old branch of physical chemistry. Due to the development of surface sensitive techniques, and a technological interest in fuel cells and batteries, it has recently undergone a rapid development. This textbook treats the field from a modern, atomistic point of view while integrating the older, macroscopic concepts. The increasing role of theory is reflected in the presentation of the basic ideas in a way that should appeal to experimentalists and theorists alike. Special care is taken to make the subject comprehensible to scientists from neighboring disciplines, especially from surface science. The book is suitable for an advanced course at the master or Ph.D. level, but should also be useful for practicing electrochemists, as well as to any scientist who wants to understand modern electrochemistry.

Provides a comprehensive introduction to the field of nanocarbon electrochemistry The discoveries of new carbon materials such as fullerene, graphene, carbon nanotubes, graphene nanoribbon, carbon dots, and graphdiyne have triggered numerous research advances in the field of electrochemistry. This book brings together up-to-date accounts of the recent progress, developments, and achievements in the electrochemistry of different carbon materials, focusing on their unique properties and various applications. Nanocarbon Electrochemistry begins by looking at the studies of heterogeneous electron transfer at various carbon electrodes when redox-active molecules are reversibly and specifically adsorbed on the carbon electrode surface. It then covers electrochemical energy storage applications of various carbon materials, particularly the construction and performance of supercapacitors and batteries by use of graphene and related materials. Next, it concentrates on electrochemical energy conversion applications where electrocatalysis at 0D, 1D, 2D, and 3D carbon materials nanocarbon materials is highlighted. The book finishes with an examination of the contents of electrogenerated chemiluminescence and photoelectrochemical pollutant degradation by use of diamond and related carbon materials. Covers the fundamental properties of different carbon materials and their applications across a wide range of areas Provides sufficient background regarding different applications, which contributes to the understanding of specialists and non-specialists Examines nanoelectrochemistry of adsorption-coupled electron transfer at carbon electrodes; graphene and graphene related materials; diamond electrodes for the electrogenerated chemiluminescence; and more Features contributions from an international team of distinguished researchers Nanocarbon Electrochemistry is an ideal book for students, researchers, and industrial partners working on many diverse fields of electrochemistry, whether they already make frequent use of carbon electrodes in one form of another or are looking at electrodes for new applications.

Das führende Werk auf seinem Gebiet - jetzt durchgängig auf den neuesten Stand gebracht! Die theoretischen Grundlagen der Elektrochemie, erweitert um die aktuellsten Erkenntnisse in der Theorie des Elektronentransfers, werden hier ebenso besprochen wie alle wichtigen Anwendungen, darunter modernste Verfahren (Ultramikroelektroden, modifizierte Elektroden, LCEC, Impedanzspektrometrie, neue Varianten der Pulsvoltammetrie und andere). In erster Linie als Lehrbuch gedacht, läßt sich das Werk aber auch hervorragend zum Selbststudium und zur Auffrischung des Wissensstandes verwenden. Lediglich elementare Grundkenntnisse der physikalischen Chemie werden vorausgesetzt.