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, Aron Walsh, D J Wilson, S M Woodley

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122 Citations (SciVal)


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 Sn(2)TiO(4) photocatalyst containing an Sn(II) lone pair, new interatomic potential models for SrTiO(3) and GaN, an exploration of defects in the kesterite/stannite-structured solar cell absorber Cu(2)ZnSnS(4), and report details of the incorporation of hydrogen into Ag(2)O and Cu(2)O. Special attention is paid to the modelling of nanostructured systems, including ceria (CeO(2), mixed Ce(x)O(y) and Ce(2)O(3)) 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
Publication statusPublished - 2010


  • reaction
  • point-defect energies
  • wave basis-set
  • diffusion
  • hexagonal boron-nitride
  • displacive phase-transition
  • nitrides
  • defects
  • hydrogen-storage materials
  • chemical-vapor-deposition
  • chemistry
  • hydrogen
  • solid-state
  • low-temperature phase
  • metal oxides
  • semiconductors
  • strontium-titanate
  • gas shift


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