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Marko M. Melander - Atomic-Scale Modelling of Electrochemical Systems

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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.

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Table of Contents List of Tables Chapter 3 Chapter 4 Chapter 5 Chapter - photo 1
Table of Contents
List of Tables
  1. Chapter 3
  2. Chapter 4
  3. Chapter 5
  4. Chapter 7
  5. Chapter 8
  6. Chapter 10
  7. Chapter 11
List of Illustrations
  1. Chapter 1
  2. Chapter 2
  3. Chapter 3
  4. Chapter 4
  5. Chapter 5
  6. Chapter 6
  7. Chapter 7
  8. Chapter 8
  9. Chapter 9
  10. Chapter 10
  11. Chapter 11
Guide
Pages
AtomicScale Modelling of Electrochemical Systems

Edited by

Marko M. Melander

University of Jyvskyl
Department of Chemistry
Jyvskyl
Finland

Tomi T. Laurila

Aalto University
Electrical Engineering and Automation
Espoo
Finland

Kari Laasonen

Aalto University
Chemistry and Materials Science
Espoo
Finland

This edition first published 2022 2022 John Wiley Sons Ltd All rights - photo 2

This edition first published 2022

2022 John Wiley & Sons Ltd

All rights reserved. No part of this publication may be reproduced, stored in a retrieval system, or transmitted, in any form or by any means, electronic, mechanical, photocopying, recording or otherwise, except as permitted by law. Advice on how to obtain permission to reuse material from this title is available at http://www.wiley.com/go/permissions.

The right of Marko M. Melander, Tomi T. Laurila, and Kari Laasonen to be identified as the authors of the editorial material in this work has been asserted in accordance with law.

Registered Offices

John Wiley & Sons, Inc., 111 River Street, Hoboken, NJ 07030, USA

John Wiley & Sons Ltd, The Atrium, Southern Gate, Chichester, West Sussex, PO19 8SQ, UK

Editorial Office

The Atrium, Southern Gate, Chichester, West Sussex, PO19 8SQ, UK

For details of our global editorial offices, customer services, and more information about Wiley products visit us at www.wiley.com.

Wiley also publishes its books in a variety of electronic formats and by printondemand. Some content that appears in standard print versions of this book may not be available in other formats.

Limit of Liability/Disclaimer of Warranty

In view of ongoing research, equipment modifications, changes in governmental regulations, and the constant flow of information relating to the use of experimental reagents, equipment, and devices, the reader is urged to review and evaluate the information provided in the package insert or instructions for each chemical, piece of equipment, reagent, or device for, among other things, any changes in the instructions or indication of usage and for added warnings and precautions. While the publisher and authors have used their best efforts in preparing this book, they make no representations or warranties with respect to the accuracy or completeness of the contents of this work and specifically disclaim all warranties, including without limitation any implied warranties of merchantability or fitness for a particular purpose. No warranty may be created or extended by sales representatives, written sales materials or promotional statements for this work. This work is sold with the understanding that the publisher is not engaged in rendering professional services. The advice and strategies contained herein may not be suitable for your situation. You should consult with a professional where appropriate. Neither the publisher nor author shall be liable for any loss of profit or any other commercial damages, including but not limited to special, incidental, consequential, or other damages. The fact that an organization, website, or product is referred to in this work as a citation and/or potential source of further information does not mean that the publisher and authors endorse the information or services the organization, website, or product may provide or recommendations it may make. Further, readers should be aware that websites listed in this work may have changed or disappeared between when this work was written and when it is read. Neither the publisher nor authors shall be liable for any loss of profit or any other commercial damages, including but not limited to special, incidental, consequential, or other damages.

Library of Congress CataloginginPublication Data applied for

Hardback ISBN: 9781119605614

Cover Design: Wiley

Cover Images: Background krishh/iStock/Getty Images. Cover Illustration courtesy of Marko Melander.

List of Contributors
  • Andreussi, Oliviero
  • Department of Physics
  • University of North Texas
  • Denton, TX, USA
  • Arias, Toms A.
  • Department of Physics, Laboratory of Atomic and Solid State Physics, and Cornell Center for Materials Research (CCMR), Cornell University, Cornell
  • University, Ithaca, NY, USA
  • Bhowmik, Arghya
  • Department of Energy Conversion and Storage
  • Technical University of Denmark
  • Kgs. Lyngby, Denmark
  • Bouzid, Assil
  • Institut de Recherche sur les Cramiques Centre Europen de la Cramique
  • Limoges
  • Blle, Felix Tim
  • Department of Energy Conversion and Storage
  • Technical University of Denmark
  • Kgs. Lyngby, Denmark
  • Castelli, Ivano E.
  • Department of Energy Conversion and Storage
  • Technical University of Denmark
  • Kgs. Lyngby, Denmark
  • Chang, Jin Hyun
  • Department of Energy Conversion and Storage
  • Technical University of Denmark
  • Kgs. Lyngby, Denmark
  • Fletcher, Stephen
  • The Fletcher Consultancy
  • Loughborough, Leicestershire
  • United Kingdom
  • Gro, Axel
  • Institute of Theoretical Chemistry
  • Ulm University
  • and
  • Helmholtz Institute Ulm (HIU)
  • Electrochemical Energy Storage
  • Ulm, Germany
  • Hrmann, Nicolas Georg
  • Chair of Theoretical Chemistry
  • Technische Universitt Mnchen
  • Garching, Germany
  • Kastlunger, Georg
  • School of Engineering, Brown University
  • Providence, Rhode Island
  • USA
  • Laasonen, Kari
  • Department of Chemistry and Materials Science, Aalto University,
  • Espoo, Finland
  • Lastra, Garca
  • Department of Energy Conversion and Storage
  • Technical University of Denmark
  • Kgs. Lyngby, Denmark
  • Laurila, Tomi T.
  • Department of Electrical Engineering and Automation, Aalto University
  • Espoo, Finland
  • Lindgren, Per
  • School of Engineering
  • Brown University
  • Providence, Rhode Island
  • USA
  • Maria, Juan
  • Department of Energy Conversion and Storage
  • Technical University of Denmark
  • Kgs. Lyngby, Denmark
  • Mathiesen, Nicolai Rask
  • Department of Energy Conversion and Storage
  • Technical University of Denmark
  • Kgs. Lyngby, Denmark
  • Melander, Marko M.
  • Nanoscience Center, Department of Chemistry,
  • University of Jyvskyl, Jyvskyl, Finland
  • Nattino, Francesco
  • Theory and Simulations of Materials (THEOS) and
  • National Centre for Computational Design and Discovery of Novel Materials (MARVEL)
  • cole Polytechnique Fdrale de Lausanne
  • Lausanne, Switzerland
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