Computational Approaches to Energy Materials E-Book

Richard Catlow

• Herausgeber: John Wiley & Sons
• Kategorie: Wissenschaft und neue Technologien
• Sprache: Englisch

Seitenzahl: 585

Veröffentlichungsjahr: 2013

Beschreibung

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.

Leseprobe

Contents

Cover

Title Page

Copyright

About the Editors

List of Contributors

Preface

Acknowledgments

Chapter 1: Computational Techniques

1.1 Introduction

1.2 Atomistic Simulations

1.3 Electronic Structure Techniques

1.4 Multiscale Approaches

1.5 Boundary Conditions

1.6 Point-Defect Simulations

1.7 Summary

References

Chapter 2: Energy Generation: Solar Energy

2.1 Thin-Film Photovoltaics

2.2 First-Principles Methods for Electronic Excitations

2.3 Examples of Applications

2.4 Conclusions

References

Chapter 3: Energy Generation: Nuclear Energy

3.1 Introduction

3.2 Radiation Effects in Nuclear Materials

3.3 Modeling Radiation Effects

3.4 Summary and Outlook

References

Chapter 4: Energy Storage: Rechargeable Lithium Batteries

4.1 Introduction

4.2 Overview of Computational Approaches

4.3 Li–Ion Batteries

4.4 Cell Voltages and Structural Phase Stability

4.5 Li–Ion Diffusion and Defect Properties

4.6 Surfaces and Morphology

4.7 Current Trends and Future Directions

4.8 Concluding Remarks

References

Chapter 5: Energy Storage: Hydrogen

5.1 Introduction

5.2 Computational Approach in Hydrogen Storage Research

5.3 Chemisorption Approach

5.4 Physisorption Approach

5.5 Spillover Approach

5.6 Kubas-Type Approach

5.7 Conclusion

References

Chapter 6: Energy Conversion: Solid Oxide Fuel Cells

6.1 Introduction

6.2 Computational Details

6.3 Cathode Materials and Reactions

6.4 Ion Transport in Electrolytes: Recent Studies

6.5 Reactions at SOFC Anodes

6.6 Conclusions

Acknowledgments

References

Chapter 7: Energy Conversion: Heterogeneous Catalysis

7.1 Introduction

7.2 Basic Concepts of Heterogeneous Catalysis

7.3 Surface Sensitivity in CH Activation

7.4 Surface Sensitivity for the C − C Bond Formation

7.5 Structure and Surface Composition Sensitivity: Oxygen Insertion versus CH Bond Cleavage

7.6 Conclusion

References

Chapter 8: Energy Conversion: Solid-State Lighting

8.1 Introduction to Solid-State Lighting

8.2 Structure and Electronic Properties of Nitride Materials

8.3 Defects in Nitride Materials

8.4 Auger Recombination and Efficiency Droop Problem of Nitride LEDs

8.5 Summary

Acknowledgments

References

Chapter 9: Toward the Nanoscale

9.1 Introduction

9.2 Review of Simulation Methods

9.3 Applications

9.4 Summary and Conclusion

Acknowledgments

References

Further Reading

Index

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Library of Congress Cataloging-in-Publication Data

Computational approaches to energy materials / edited by Aron Walsh, Alexey A. Sokol, Richard Catlow. 1 online resource. Includes bibliographical references and index. Description based on print version record and CIP data provided by publisher; resource not viewed. ISBN 978-1-118-55143-1 (MobiPocket) – ISBN 978-1-118-55144-8 (ePub) – ISBN 978-1-118-55145-5 ( Adobe PDF) – ISBN 978-1-119-95093-6 (hardback) 1. Energy storage–Mathematical models. 2. Electron distribution–Mathematical models. 3. Energy conversion–Mathematical models. I. Walsh, Aron, editor of compilation. II. Sokol, Alexey A., editor of compilation. III. Catlow, C. R. A. (Charles Richard Arthur), 1947, editor of compilation. TK2896 621.31–dc23 2013007643

A catalogue record for this book is available from the British Library. ISBN: 9781119950936

About the Editors

Dr Aron Walsh is a Royal Society University Research Fellow in the Centre for Sustainable Chemical Technologies at the University of Bath. He obtained his BA (Mod) and PhD in computational chemistry from Trinity College Dublin. After receiving the Royal Irish Academy Young Chemist award, he worked for the US Department of Energy at the National Renewable Energy Laboratory and moved to the United Kingdom in 2009 as a Marie Curie Research Fellow at University College London. His research experience to date has followed a coherent path, applying a range of computational techniques to challenging problems in the areas of solid-state chemistry and physics, with a particular emphasis on the description of defect processes in semiconductors. He has authored over 100 peer-reviewed publications.

Dr Alexey A. Sokol, a senior research associate in the Department of Chemistry at University College London (UCL), has worked on the development and applications of computational methods to solid-state physics, chemistry and materials science for over 20 years. His early work concerned disordered materials and interaction of high-energy radiation with semiconductor devices. His PhD project at the Royal Institution of Great Britain and UCL concentrated on the development of a theory of defects in zeolites as centers of chemical activity. On completing this project, Dr Sokol took part in the EU ESPRIT project QUASI, where he has developed a solid-state embedded cluster QM/MM technique implemented in the computational chemistry environment software ChemShell. More recently, these methods have been successfully applied to nanosystems, starting with small clusters and then being extended to larger nanoparticles, wires, tubes and thin films. His current work focuses on excited states of bulk defects and nanostructures.

Professor C. Richard A. Catlow, Dean of Mathematical and Physical Sciences at University College London and Fellow of the Royal Society, has worked for over 30 years in the field of computational and experimental studies of complex inorganic materials. His group has pioneered a wide range of applications of computational techniques in solid-state chemistry to systems and problems including microporous and oxide catalysts, ionic conductors, electronic ceramics and silicate minerals. This applications program has been supported by technique and code development, including recent work on embedded cluster methodologies for application to the study of catalytic reactions. The computational work has been firmly linked with experimental studies, using both neutron scattering and synchrotron radiation techniques, where the Royal Institution group has also made notable contributions to development as well as application studies. Professor Catlow's research has led to over 800 publications, and in 2004 he was elected to Fellowship of the Royal Society for “pioneering the development and application of computer modeling in solid state and materials chemistry.”

List of Contributors

Silvana Botti, Laboratoire des Solides Irradiés and ETSF, École Polytechnique, CNRS, CEA-DSM, Palaiseau, France; LPMCN, CNRS, Université Lyon 1, Villeurbanne, France

C. Richard A. Catlow, Department of Chemistry, University College London, London, UK

Dorothy Duffy, Department of Physics and Astronomy, University College London, London, UK

Craig A.J. Fisher, Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya, Japan

Emiel J.M. Hensen, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, Eindhoven, The Netherlands

M. Saiful Islam, Department of Chemistry, University of Bath, Bath, UK

Anderson Janotti, Materials Department, University of California, Santa Barbara, USA

Yong-Hyun Kim, Graduate School of Nanoscience and Technology, KAIST, Daejeon, South Korea

Emmanouil Kioupakis, Materials Department, University of California, Santa Barbara, USA; Department of Materials Science and Engineering, University of Michigan, Ann Arbor, USA

Eugene A. Kotomin, Max Planck Institute for Solid State Research, Stuttgart, Germany; Institute for Solid State Physics, University of Latvia, Riga, Latvia

Maija M. Kuklja, Materials Science and Engineering Department, University of Maryland, College Park, USA

Viet-Duc Le, Graduate School of Nanoscience and Technology, KAIST, Daejeon, South Korea

Joachim Maier, Max Planck Institute for Solid State Research, Stuttgart, Germany

Rapela R. Maphanga, Materials Modelling Centre, University of Limpopo, Sovenga, South Africa

Yuri A. Mastrikov, Institute for Solid State Physics, University of Latvia, Riga, Latvia; Materials Science and Engineering Department, University of Maryland, College Park, USA

Rotraut Merkle, Max Planck Institute for Solid State Research, Stuttgart, Germany

Phuti E. Ngoepe, Materials Modelling Centre, University of Limpopo, Sovenga, South Africa

Evgeny A. Pidko, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, Eindhoven, The Netherlands

Patrick Rinke, Materials Department, University of California, Santa Barbara, USA; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany

Rutger A. van Santen, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, Eindhoven, The Netherlands

Dean C. Sayle, Defence College of Management and Technology, Cranfield University, Shrivenham, UK

Alexey A. Sokol, Department of Chemistry, University College London, London, UK

Chris G. Van de Walle, Materials Department, University of California, Santa Barbara, USA

Julien Vidal, Physics Department, King's College London, London, UK

Aron Walsh, Department of Chemistry, University of Bath, Bath, UK

Qimin Yan, Materials Department, University of California, Santa Barbara, USA

Preface

The importance of efficient and sustainable energy technologies has grown enormously over the past decade, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security and increasing consumer demand for portable electronics.

Stricter legislation regarding carbon dioxide emissions from road transport vehicles, combined with increasing fuel prices, will no doubt continue to encourage the introduction of even greater numbers of hybrid electric and fully electric vehicles. Next-generation energy technologies such as these can only come about through the development and optimization of high-performance materials. This, of course, cannot be achieved efficiently without a thorough understanding of the fundamental science of complex solids, an understanding that underpins applied research in this multidisciplinary field.

Computational methods are now an integral and indispensable part of the materials characterization and development process, as experimental techniques are often used at their fundamental limits (i.e., at the atomic and subatomic scales). Today, modeling of structures and properties of materials at this fundamental level is not only useful for confirming experimental results and enabling their correct interpretation but also increasingly being used as a predictive tool that can guide experimental research efforts.

Following an overview of the principles of atomistic modeling, our book focuses on the materials used for clean energy generation and storage, specifically on the development of new materials for thin-film solar cells, radiation-resistant materials for nuclear power and ion-conducting materials for batteries. The challenges involved in using hydrogen as an energy carrier necessitate research into new classes of materials for hydrogen storage. The latter naturally couples to the key issues of alternative energy storage and utilization in fuel cells, batteries and solid-state lighting. We conclude with a general account of the search for stable nanostructures, as nanostructured materials are of key importance in contemporary energy technologies and pose significant challenges for computational structure and property prediction.

Acknowledgments

Computational materials science represents a vibrant and rapidly expanding subject area. The techniques described in this book have been built from developments spanning across the last century, and we acknowledge all of the scientists who have contributed to their advancement and application, especially those who have not been explicitly referenced in this text.

We thank all authors for their contributions, Déborah Demathieu for her assistance, and the team at Wiley for their help throughout the production process.