Atomic Scale Modelling Of Electrochemical Systems

Author : Marko M. Melander,Tomi T. Laurila,Kari Laasonen
Publisher : John Wiley & Sons
Page : 372 pages
File Size : 50,6 Mb
Release : 2021-09-09
Category : Science
ISBN : 9781119605638

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Atomic-Scale Modelling of Electrochemical Systems by Marko M. Melander,Tomi T. Laurila,Kari Laasonen Pdf

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.

Author : Martin Korth
Publisher : Springer
Page : 145 pages
File Size : 41,5 Mb
Release : 2018-11-30
Category : Science
ISBN : 9783030005931

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Modeling Electrochemical Energy Storage at the Atomic Scale by Martin Korth Pdf

The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. The chapters “Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions” and “Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review” are available open access under a CC BY 4.0 License via link.springer.com.

Author : Anonim
Publisher : Elsevier
Page : 216 pages
File Size : 48,9 Mb
Release : 2022-11-05
Category : Science
ISBN : 9780323990936

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Annual Reports on Computational Chemistry by Anonim Pdf

Annual Reports in Computational Chemistry, Volume 18 in this important serial, highlights new advances in the field, with this new volume presenting interesting chapters on a variety of timely topics, including Atomistic modelling of surface plasmon resonances, Recent Advances in Solvation Modelling Applications: Chemical Properties, Reaction Mechanisms and Catalysis, Entropy considerations in catalysis, High level computational chemistry methods, and Computational Organofluorine chemistry. Provides the authority and expertise of leading contributors from an international board of authors Presents the latest release in the Annual Report on Computational Chemistry series Covers topics ranging from atomistic modeling of surface plasmon resonances to computational organofluorine chemistry

Author : S. Paddison,S. Calabrese Barton
Publisher : The Electrochemical Society
Page : 49 pages
File Size : 49,7 Mb
Release : 2015-12-28
Category : Science
ISBN : 9781607686514

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Computational Electrochemistry by S. Paddison,S. Calabrese Barton Pdf

Author : Richard C. Alkire,Dieter M. Kolb,Jacek Lipkowski
Publisher : John Wiley & Sons
Page : 315 pages
File Size : 52,7 Mb
Release : 2013-12-16
Category : Science
ISBN : 9783527680450

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Electrocatalysis by Richard C. Alkire,Dieter M. Kolb,Jacek Lipkowski Pdf

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".

Author : Cynthia G. Zoski
Publisher : Elsevier
Page : 935 pages
File Size : 52,9 Mb
Release : 2007-02-07
Category : Science
ISBN : 9780444519580

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Handbook of Electrochemistry by Cynthia G. Zoski Pdf

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)

Author : Vijay Ramani
Publisher : The Electrochemical Society
Page : 35 pages
File Size : 42,9 Mb
Release : 2007-09
Category : Science
ISBN : 9781566775885

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Multi-Scale Simulations of Electrochemical Systems by Vijay Ramani Pdf

The papers included in this issue of ECS Transactions were originally presented in the symposium ¿Multi-Scale Simulations of Electrochemical Systems¿, held during the 211th meeting of The Electrochemical Society, in Chicago, Illinois, from May 6 to 11, 2007.

Author : Mordechay Schlesinger
Publisher : Springer Science & Business Media
Page : 550 pages
File Size : 51,9 Mb
Release : 2010-07-25
Category : Science
ISBN : 9780387495828

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Modeling and Numerical Simulations I by Mordechay Schlesinger Pdf

This volume is meant as an introductory resource aimed at practitioners of electrochemistry research, technology and development mainly at the atomic, molecular or macromolecular levels. Emphasis is placed at length scales in the 1-100 nm range. The aim of the volume is to help provide understanding of electrochemical phenomena and materials at the nanoscale through modeling and numeric simulations. It is also designed to serve as a means to create and use structures.

Author : Andrew J. Wain,Edmund J. F. Dickinson
Publisher : Elsevier
Page : 580 pages
File Size : 54,5 Mb
Release : 2021-09-14
Category : Technology & Engineering
ISBN : 9780128200568

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Nanoscale Electrochemistry by Andrew J. Wain,Edmund J. F. Dickinson Pdf

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

Author : Wolfgang Schmickler,Elizabeth Santos
Publisher : Springer Science & Business Media
Page : 273 pages
File Size : 54,5 Mb
Release : 2010-08-26
Category : Science
ISBN : 9783642049378

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Interfacial Electrochemistry by Wolfgang Schmickler,Elizabeth Santos Pdf

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.

Author : Yong Yang,Riqiang Fu,Hua Huo
Publisher : Royal Society of Chemistry
Page : 573 pages
File Size : 55,5 Mb
Release : 2021-06-17
Category : Science
ISBN : 9781839160103

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NMR and MRI of Electrochemical Energy Storage Materials and Devices by Yong Yang,Riqiang Fu,Hua Huo Pdf

Energy storage material is a hot topic in material science and chemistry. During the past decade, nuclear magnetic resonance (NMR) has emerged as a powerful tool to aid understanding of the working and failing mechanisms of energy storage materials and devices. The aim of this book is to introduce the use of NMR methods for investigating electrochemical storage materials and devices. Presenting a comprehensive overview of NMR spectroscopy and magnetic resonance imaging (MRI) on energy storage materials, the book will include the theory of paramagnetic interactions and relevant calculation methods, a number of specific NMR approaches developed in the past decade for battery materials (e.g. in situ, ex situ NMR, MRI, DNP, 2D NMR, NMR dynamics) and case studies on a variety of related materials. Helping both NMR spectroscopists entering the field of batteries and battery specialists seeking diagnostic methods for material and device degradation, it is written by leading authorities from international research groups in this field.

Author : Nianjun Yang,Guohua Zhao,John S. Foord
Publisher : John Wiley & Sons
Page : 384 pages
File Size : 48,6 Mb
Release : 2019-11-14
Category : Science
ISBN : 9781119468301

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Nanocarbon Electrochemistry by Nianjun Yang,Guohua Zhao,John S. Foord Pdf

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.

Author : Robert F. Savinell
Publisher : The Electrochemical Society
Page : 320 pages
File Size : 40,7 Mb
Release : 1999
Category : Technology & Engineering
ISBN : 1566772362

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Tutorials in Electrochemical Engineering--mathematical Modeling by Robert F. Savinell Pdf

Author : Christine Lefrou,Pierre Fabry,Jean-Claude Poignet
Publisher : Springer Science & Business Media
Page : 367 pages
File Size : 43,8 Mb
Release : 2012-05-24
Category : Science
ISBN : 9783642302503

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Electrochemistry by Christine Lefrou,Pierre Fabry,Jean-Claude Poignet Pdf

This textbook offers original and new approaches to the teaching of electrochemical concepts, principles and applications. Throughout the text the authors provide a balanced coverage of the thermodynamic and kinetic processes at the heart of electrochemical systems. The first half of the book outlines fundamental concepts appropriate to undergraduate students and the second half gives an in-depth account of electrochemical systems suitable for experienced scientists and course lecturers. Concepts are clearly explained and mathematical treatments are kept to a minimum or reported in appendices. This book features: - Questions and answers for self-assessment - Basic and advanced level numerical descriptions - Illustrated electrochemistry applications This book is accessible to both novice and experienced electrochemists and supports a deep understanding of the fundamental principles and laws of electrochemistry.

Author : Wolfgang J. Lorenz,Waldfried Plieth
Publisher : John Wiley & Sons
Page : 336 pages
File Size : 54,8 Mb
Release : 2008-07-11
Category : Science
ISBN : 9783527612147

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Electrochemical Nanotechnology by Wolfgang J. Lorenz,Waldfried Plieth Pdf

A new window to local studies of interface phenomena at solid state surfaces has been opened by the development of local probe techniques such as Scanning Tunneling Microscopy (STM) or Atomic Force Microscopy (AFM) and related methods during the past fifteen years. The in-situ application of local probe methods in different systems belongs to modern nanotechnology and has two aspects: an analytical aspect and a preparative aspect. The first aspect covers the application of the local probe methods to characterize thermodynamic, structural and dynamic properties of solid state surfaces and interfaces and to investigate local surface reactions. Two methods which are still in the beginning of their development represent the second aspect: tip and cantilever. They can be used to form defined nano-objects such as molecular or atomic clusters, quantum dots etc. as well as to structure or modify solid state surfaces in the nanometer range. This IUPAC monograph is a comprehensive treatment of both aspects and presents the current state of knowledge. It is written for scientists active in the area of nanotechnology.