Computational Approaches to Energy Materials

Computational Approaches to Energy Materials

Editor(s): Aron Walsh, Alexey A. Sokol, C. Richard A. Catlow

Published Online: 25 APR 2013 12:41PM EST

Print ISBN: 9781119950936

Online ISBN: 9781118551462

DOI: 10.1002/9781118551462

About this Book

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.

Table of contents

    1. You have free access to this content
    2. Chapter 1

      Computational Techniques (pages 1–28)

      C. Richard A. Catlow, Alexey A. Sokol and Aron Walsh

    3. Chapter 8

      Energy Conversion: Solid-State Lighting (pages 231–259)

      E. Kioupakis, P. Rinke, A. Janotti, Q. Yan and C.G. Van de Walle

    4. Chapter 9

      Toward the Nanoscale (pages 261–294)

      Phuti E. Ngoepe, Rapela R. Maphanga and Dean C. Sayle

    5. You have free access to this content
    6. You have free access to this content