Multi-paradigm Multi-scale Simulations for Fuel Cell Catalysts and Membranes PDF Download

Author: William A. Goddard (III)
Publisher:
ISBN:
Category : Chemical engineering
Languages : en
Pages :

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Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 19

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Book Description
Dramatically improving the performance of fuel cell systems with their complex heterogeneous structures involving electrocatalysts, proton conducting membrane, reactant, and interfaces between them requires understanding the fundamental chemical, electrochemical, and physical phenomena at the heart of these complex materials and relating these fundamentals to the properties and performance of the membrane electrode assembly. Our goal is to develop a predictive model that can be used to estimate the changes in performance upon changes in the design and which can be used to monitor performance of working fuel cells. Our strategy is to start with first principles quantum mechanics (QM) and to develop overlapping simulation methodologies in which QM is used to train a reactive force field that can be applied for large-scale (millions of atom) molecular dynamics simulations while retaining the accuracy of QM. The results of molecular dynamics are used to extract a coarse grain or mesoscale description useful in modeling properties at much larger scales. This model would enable the conception, synthesis, fabrication, characterization, and development of advanced materials and structures for fuel cells and for the associated hydrocarbon fuel reformers in an overall fuel cell system. We illustrate here some of the progress toward this goal.

Author: Jiujun Zhang
Publisher: Springer Science & Business Media
ISBN: 1848009364
Category : Technology & Engineering
Languages : en
Pages : 1147

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Proton exchange membrane (PEM) fuel cells are promising clean energy converting devices with high efficiency and low to zero emissions. Such power sources can be used in transportation, stationary, portable and micro power applications. The key components of these fuel cells are catalysts and catalyst layers. “PEM Fuel Cell Electrocatalysts and Catalyst Layers” provides a comprehensive, in-depth survey of the field, presented by internationally renowned fuel cell scientists. The opening chapters introduce the fundamentals of electrochemical theory and fuel cell catalysis. Later chapters investigate the synthesis, characterization, and activity validation of PEM fuel cell catalysts. Further chapters describe in detail the integration of the electrocatalyst/catalyst layers into the fuel cell, and their performance validation. Researchers and engineers in the fuel cell industry will find this book a valuable resource, as will students of electrochemical engineering and catalyst synthesis.

Author: Richard Catlow
Publisher: John Wiley & Sons
ISBN: 1118551443
Category : Science
Languages : en
Pages : 423

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The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing consumer demand for portable electronics. Computational methods are now an integral and indispensable part of the materials characterisation and development process. Computational Approaches to Energy Materials presents a detailed survey of current computational techniques for the development and optimization of energy materials, outlining their strengths, limitations, and future applications. The review of techniques includes current methodologies based on electronic structure, interatomic potential and hybrid methods. The methodological components are integrated into a comprehensive survey of applications, addressing the major themes in energy research. Topics covered include: • Introduction to computational methods and approaches • Modelling materials for energy generation applications: solar energy and nuclear energy • Modelling materials for storage applications: batteries and hydrogen • Modelling materials for energy conversion applications: fuel cells, heterogeneous catalysis and solid-state lighting • Nanostructures for energy applications This full colour text is an accessible introduction for newcomers to the field, and a valuable reference source for experienced researchers working on computational techniques and their application to energy materials.

Author: Jürgen Garche
Publisher: Newnes
ISBN: 0444527451
Category : Science
Languages : en
Pages : 4532

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The Encyclopedia of Electrochemical Power Sources is a truly interdisciplinary reference for those working with batteries, fuel cells, electrolyzers, supercapacitors, and photo-electrochemical cells. With a focus on the environmental and economic impact of electrochemical power sources, this five-volume work consolidates coverage of the field and serves as an entry point to the literature for professionals and students alike. Covers the main types of power sources, including their operating principles, systems, materials, and applications Serves as a primary source of information for electrochemists, materials scientists, energy technologists, and engineers Incorporates nearly 350 articles, with timely coverage of such topics as environmental and sustainability considerations

Author: Gennady E. Zaikov
Publisher: CRC Press
ISBN: 1926895894
Category : Science
Languages : en
Pages : 369

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This book details original, theoretical, and important experimental results that use non-routine methodologies often unfamiliar to most readers. It also includes papers on novel applications of more familiar experimental techniques and analyses of composite problems. The book provides comprehensive coverage on the latest developments of research in the ever-expanding area of composite materials and their applications to broad scientific fields spanning physics, chemistry, biology, materials, and more.

Author: Jianhua Fang
Publisher: CRC Press
ISBN: 1466581476
Category : Science
Languages : en
Pages : 639

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Electrochemical Polymer Electrolyte Membranes covers PEMs from fundamentals to applications, describing their structure, properties, characterization, synthesis, and use in electrochemical energy storage and solar energy conversion technologies. Featuring chapters authored by leading experts from academia and industry, this authoritative text: Disc

Author: Richard C. Alkire
Publisher: John Wiley & Sons
ISBN: 3527680454
Category : Science
Languages : en
Pages : 315

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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".

Author: Dominique Bazin
Publisher: Elsevier Inc. Chapters
ISBN: 0128059591
Category : Technology & Engineering
Languages : en
Pages : 101

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Author:
Publisher:
ISBN:
Category : Chemistry, Technical
Languages : en
Pages : 528

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