4. Energy Storage: Rechargeable Lithium Batteries

  1. Aron Walsh3,
  2. Alexey A. Sokol4 and
  3. C. Richard A. Catlow5
  1. M. Saiful Islam1 and
  2. Craig A.J. Fisher2

Published Online: 25 APR 2013

DOI: 10.1002/9781118551462.ch4

Computational Approaches to Energy Materials

Computational Approaches to Energy Materials

How to Cite

Islam, M. S. and Fisher, C. A.J. (2013) Energy Storage: Rechargeable Lithium Batteries, in Computational Approaches to Energy Materials (eds A. Walsh, A. A. Sokol and C. R. A. Catlow), John Wiley & Sons Ltd, Oxford, UK. doi: 10.1002/9781118551462.ch4

Editor Information

  1. 3

    Department of Chemistry, University of Bath, UK

  2. 4

    Department of Chemistry, University College London, UK

  3. 5

    Department of Chemistry, University College London, UK

Author Information

  1. 1

    Department of Chemistry, University of Bath, Bath, UK

  2. 2

    Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya, Japan

Publication History

  1. Published Online: 25 APR 2013
  2. Published Print: 14 APR 2013

ISBN Information

Print ISBN: 9781119950936

Online ISBN: 9781118551462

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Keywords:

  • atomistic simulation;
  • cell voltages;
  • computational approaches;
  • defect Properties;
  • Li—ion diffusion;
  • rechargeable lithium battery;
  • structural phase stability

Summary

A range of different energy storage devices are being developed, but in all cases their performance is crucially dependent on the properties of their component materials. Indeed, innovative materials science lies at the core of advances that have already been made in this field, an excellent example being the rechargeable lithium battery. This chapter highlights some of the exciting advances made in computational studies of lithium battery materials in recent years. It discusses several examples to illustrate the kinds of significant contributions atomistic simulation can make, focusing on recent progress in analyzing electronic structure, lithium transport, structural disorder (including defect chemistry), as well as surface configurations, in two important classes of cathode materials, namely, layered oxides and olivine phosphates.