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

Research output: Contribution to journalArticle

93 Citations (Scopus)

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 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
Volume368
Issue number1923
DOIs
Publication statusPublished - 2010

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Interatomic Potential
Hydrogen
Photocatalyst
energy technology
Energy Storage
Computational Modeling
Light emission
Cerium compounds
Hydrogen storage
energy conversion
Absorber
Electronic Structure
hydrogen production
Solar Cells
energy storage
Photocatalysts
Hydrogen production
electromagnetic absorption
Energy
Energy conversion

Keywords

  • 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

Cite this

Catlow, C. R. A., Guo, Z. X., Miskufova, M., Shevlin, S. A., Smith, A. G. H., Sokol, A. A., ... Woodley, S. M. (2010). Advances in computational studies of energy materials. Philosophical Transactions of the Royal Society A - Mathematical Physical and Engineering Sciences, 368(1923), 3379-3456. https://doi.org/10.1098/rsta.2010.0111

Advances in computational studies of energy materials. / Catlow, C R A; Guo, Z X; Miskufova, M; Shevlin, S A; Smith, A G H; Sokol, A A; Walsh, Aron; Wilson, D J; Woodley, S M.

In: Philosophical Transactions of the Royal Society A - Mathematical Physical and Engineering Sciences, Vol. 368, No. 1923, 2010, p. 3379-3456.

Research output: Contribution to journalArticle

Catlow, CRA, Guo, ZX, Miskufova, M, Shevlin, SA, Smith, AGH, Sokol, AA, Walsh, A, Wilson, DJ & Woodley, SM 2010, 'Advances in computational studies of energy materials', Philosophical Transactions of the Royal Society A - Mathematical Physical and Engineering Sciences, vol. 368, no. 1923, pp. 3379-3456. https://doi.org/10.1098/rsta.2010.0111
Catlow, C R A ; Guo, Z X ; Miskufova, M ; Shevlin, S A ; Smith, A G H ; Sokol, A A ; Walsh, Aron ; Wilson, D J ; Woodley, S M. / Advances in computational studies of energy materials. In: Philosophical Transactions of the Royal Society A - Mathematical Physical and Engineering Sciences. 2010 ; Vol. 368, No. 1923. pp. 3379-3456.
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