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Publication Detail
Advances in computational studies of energy materials
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Review
  • Authors:
    Catlow CRA, Guo ZX, Miskufova M, Shevlin SA, Smith AGH, Sokol AA, Walsh A, Wilson DJ, Woodley SM
  • Publisher:
    ROYAL SOC
  • Publication date:
    28/07/2010
  • Pagination:
    3379, 3456
  • Journal:
    PHILOS T R SOC A
  • Volume:
    368
  • Issue:
    1923
  • Print ISSN:
    1364-503X
  • Language:
    EN
  • Keywords:
    metal oxides, nitrides, semiconductors, hydrogen, defects, diffusion, DISPLACIVE PHASE-TRANSITION, HYDROGEN-STORAGE MATERIALS, CHEMICAL-VAPOR-DEPOSITION, HEXAGONAL BORON-NITRIDE, SOLID-STATE CHEMISTRY, POINT-DEFECT ENERGIES, LOW-TEMPERATURE PHASE, GAS SHIFT REACTION, WAVE BASIS-SET, STRONTIUM-TITANATE
  • Addresses:
    Catlow, CRA
    UCL
    Dept Chem
    London
    WC1E 6BT
    England
Abstract
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 Cu2ZnSnS4, and report details of the incorporation of hydrogen into Ag2O and Cu2O. Special attention is paid to the modelling of nanostructured systems, including ceria (CeO2, mixed CexOy 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.
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