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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".
Metal-air is a promising battery system that uses inexpensive metals for its negative electrode while unlimited, free and non-toxic oxygen is used for its positive electrode, however, only primary systems have been commercialized so far. Electrochemical Power Sources: Fundamentals, Systems, and Applications – Metal–Air Batteries: Present and Perspectives offers a comprehensive understanding of metal-air batteries as well as the solutions to the issues for overcoming the related difficulties of the secondary (rechargeable) system. Although metal-air batteries are widely studied as low-cost high-energy systems, their commercialization is limited to primary ones due to currently limited cycle life and insufficient reliability. For realization of the secondary systems, this book offers comprehensive understanding of metal-air batteries, including the details of both electrodes, electrolyte, cell/system, modelling and applications. Electrochemical Power Sources: Fundamentals, Systems, and Applications – Metal–Air Batteries: Present and Perspectives provides researchers, instructors, and students in electrochemistry, material science and environmental science; industry workers in cell manufacturing; and government officials in energy, environmental, power supply, and transportation with a valuable resource covering the most important topics of metal-air batteries and their uses. - Outlines the general characteristics of metal-air compared with conventional batteries - Offers a comprehensive understanding of various metal-air, featuring zinc, and lithium - Contains comparisons and issues among various metal-air batteries and research efforts to solve them - Includes applications and market prospects
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.
The subject of the book is the "know-how" of applied mathematical modelling: how to construct specific models and adjust them to a new engineering environment or more precise realistic assumptions; how to analyze models for the purpose of investigating real life phenomena; and how the models can extend our knowledge about a specific engineering process. Two major sources of the book are the stock of classic models and the authors' wide experience in the field. The book provides a theoretical background to guide the development of practical models and their investigation. It considers general modelling techniques, explains basic underlying physical laws and shows how to transform them into a set of mathematical equations. The emphasis is placed on common features of the modelling process in various applications as well as on complications and generalizations of models. The book covers a variety of applications: mechanical, acoustical, physical and electrical, water transportation and contamination processes; bioengineering and population control; production systems and technical equipment renovation. Mathematical tools include partial and ordinary differential equations, difference and integral equations, the calculus of variations, optimal control, bifurcation methods, and related subjects.
This is the first textbook in the field of electrochemistry that will teach experimental electrochemists how to carry out simulation of electrode processes. Processes at both macro- and micro-electrodes are examined and the simulation of both diffusion-only and diffusion-convection processes are addressed. The simulation of processes with coupled homogeneous kinetics and at microelectrode arrays are further discussed.Over the course of the book the reader's understanding is developed to the point where they will be able to undertake and solve research-level problems. The book leads the reader through from a basic understanding of the principles underlying electrochemical simulation to the development of computer programs which describe the complex processes found in voltammetry.This second edition has been revised throughout, and contains new material relating to random walks in electrochemistry, as well as expanded materials on the checking and validation of simulations, pulse techniques, and square wave voltammetry.