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.

Professor Richard Catlow is the Dean of the Faculty of Mathematical and Physical Sciences at University College London and a Fellow of the Royal Society. He has worked in the field of computational and experimental studies of complex inorganic materials for over 30 years, pioneering a wide range of applications of computational techniques. His current research involves exploring the structures, properties and reactivities of complex materials including micro and mesoporous catalysts, electronic ceramics, minerals, fast ion conductors and molecular materials. Professor Catlow has published over 800 papers and authored or co-authored 12 books, including the widely used Computer Simulation of Solids and the influential Computer Modeling of Microporous Materials.

Dr Alexey Sokol is a Senior Research Associate at University College London, where he has worked on the development and applications of computational methods for solid-state physics, chemistry and materials science for over 20 years. He has recently been involved with the development of multi-scale computational approaches to facilitate the accurate modelling of catalytic and defect processes in oxide and semiconducting materials.

Dr Aron Walsh is a Marie Curie Fellow at University College London with a long standing interest in energy materials following postdoctoral work at the National Renewable Energy Laboratory (USA) where he still maintains close links. He has applied electronic structure techniques to the design of novel solar cell and solid-state lighting materials, and has pioneered a new field of theoretical research into semiconducting metal organic frameworks.

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.

List of Contributors xiii

Preface xv

Acknowledgments xvii

1 Computational Techniques 1
C. Richard A. Catlow, Alexey A. Sokol, and Aron Walsh

1.1 Introduction 1

1.2 Atomistic Simulations 1

1.2.1 Basic Concepts 1

1.2.2 Parameterization 3

1.2.3 Parameter Sets 3

1.2.4 Implementation 4

1.3 Electronic Structure Techniques 6

1.3.1 Wavefunction Methods 8

1.3.1.1 HartreeFock Theory 9

1.3.1.2 Post-HartreeFock Approaches 10

1.3.1.3 Semi-empirical Wavefunction Methods 11

1.3.2 Density Functional Theory 12

1.3.2.1 ExchangeCorrelation Functionals 12

1.3.2.2 Semi-empirical Density Functional Approaches 14

1.3.3 Excited States 15

1.4 Multiscale Approaches 15

1.4.1 Hybrid QM/MM Embedding Techniques 16

1.4.2 Beyond Atomistic Models 17

1.5 Boundary Conditions 19

1.6 Point-Defect Simulations 21

1.6.1 MottLittleton Approach 21

1.6.2 Periodic Supercell Approach 24

1.7 Summary 25

References 25

2 Energy Generation: Solar Energy 29
Silvana Botti and Julien Vidal

2.1 Thin-Film Photovoltaics 29

2.2 First-Principles Methods for Electronic Excitations 32

2.2.1 Hedin's Equations and the GW Approximation 34

2.2.2 Hybrid Functionals 38

2.2.3 BetheSalpeter Equation 40

2.2.4 Model Kernels for TDDFT 41

2.3 Examples of Applications 42

2.3.1 Cu-Based Thin-Film Absorbers 43

2.3.2 Delafossite Transparent Conductive Oxides 54

2.4 Conclusions 60

References 61

3 Energy Generation: Nuclear Energy 71
Dorothy Duffy

3.1 Introduction 71

3.2 Radiation Effects in Nuclear Materials 72

3.2.1 Fission 72

3.2.1.1 Structural Materials 73

3.2.1.2 Fuel 76

3.2.1.3 Cladding 79

3.2.2 Fusion 80

3.2.2.1 Structural Materials 81

3.2.2.2 Plasma-Facing Materials 82

3.2.3 Waste Disposal 83

3.3 Modeling Radiation Effects 85

3.3.1 BCA Modeling 86

3.3.2 Molecular Dynamics 87

3.3.2.1 Cascade Simulations 87

3.3.2.2 Sputtering Simulations 93

3.3.3 Monte Carlo Simulations 94

3.3.3.1 Kinetic Monte Carlo 95

3.3.3.2 Object Kinetic Monte Carlo 96

3.3.3.3 Transition Rates 97

3.3.3.4 Examples 98

3.3.4 Cluster Dynamics 99

3.3.4.1 Examples 99

3.3.4.2 Comparison with OKMC 100

3.3.5 Density Functional Theory 101

3.3.5.1 Interatomic Potentials 101

3.3.5.2 Transition Rates 102

3.4 Summary and Outlook 102

References 104

4 Energy Storage: Rechargeable Lithium Batteries 109
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