Advances in computational studies of energy materials

C. R.A. Catlow, Z. X. Guo, M. Miskufova, S. A. Shevlin, A. G.H. Smith, A. A. Sokol, A. Walsh, D. J. Wilson, S. M. Woodley

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We review recent developments and applications of computational modelling techniques in the field of materials for energy technologies including hydrogen production and storage, energy storage and conversion, and light absorption and emission. In addition, we present new work on an Sn2TiO4 photocatalyst containing an Sn(II) lone pair, new interatomic potential models for SrTiO3 and GaN, an exploration of defects in the kesterite/stannite-structured solar cell absorber Cu2ZnSnS 4, and report details of the incorporation of hydrogen into Ag 2O and Cu2O. Special attention is paid to the modelling of nanostructured systems, including ceria (CeO2, mixed Ce xOy and Ce2O3) and group 13 sesquioxides.We consider applications based on both interatomic potential and electronic structure methodologies; and we illustrate the increasingly quantitative and predictive nature of modelling in this field.

Original languageEnglish
Pages (from-to)3379-3456
Number of pages78
JournalPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Issue number1923
StatePublished - 28 Jul 2010


  • Defects
  • Diffusion
  • Hydrogen
  • Metal oxides
  • Nitrides
  • Semiconductors


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