Computational Approaches to Energy Materials

• Year: 2013
• Tongue: English
• Leaves: 309
• Category: Library

✦ Synopsis

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.

Content:
Chapter 1 Computational Techniques (pages 1–28): C. Richard A. Catlow, Alexey A. Sokol and Aron Walsh
Chapter 2 Energy Generation: Solar Energy (pages 29–69): Silvana Botti and Julien Vidal
Chapter 3 Energy Generation: Nuclear Energy (pages 71–107): Dorothy Duffy
Chapter 4 Energy Storage: Rechargeable Lithium Batteries (pages 109–129): M. Saiful Islam and Craig A.J. Fisher
Chapter 5 Energy Storage: Hydrogen (pages 131–148): Viet?Duc Le and Yong?Hyun Kim
Chapter 6 Energy Conversion: Solid Oxide Fuel Cells: First?Principles Modeling of Elementary Processes (pages 149–186): E.A. Kotomin, R. Merkle, Y. A. Mastrikov, M.M. Kuklja and J. Maier
Chapter 7 Energy Conversion: Heterogeneous Catalysis (pages 187–229): Rutger A. van Santen, Evgeny A. Pidko and Emiel J.M. Hensen
Chapter 8 Energy Conversion: Solid?State Lighting (pages 231–259): E. Kioupakis, P. Rinke, A. Janotti, Q. Yan and C.G. Van de Walle
Chapter 9 Toward the Nanoscale (pages 261–294): Phuti E. Ngoepe, Rapela R. Maphanga and Dean C. Sayle