Computational Approaches to Energy Materials

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

Research output: Book/ReportBook

40 Citations (Scopus)


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. This edition first published 2013

Original languageEnglish
PublisherJohn Wiley and Sons
ISBN (Print)9781119950936
Publication statusPublished - 2013 Apr 25

All Science Journal Classification (ASJC) codes

  • General Computer Science
  • General Chemistry


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