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

doi:10.1098/rsta.2010.0111

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

Department of Physics

Research output: Contribution to journal › Review article › peer-review

126 Scopus citations

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 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 _xO_y 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 language	English
Pages (from-to)	3379-3456
Number of pages	78
Journal	Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume	368
Issue number	1923
DOIs	https://doi.org/10.1098/rsta.2010.0111
State	Published - 28 Jul 2010

Keywords

Defects
Diffusion
Hydrogen
Metal oxides
Nitrides
Semiconductors

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1098/rsta.2010.0111

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title = "Advances in computational studies of energy materials",

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 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.",

keywords = "Defects, Diffusion, Hydrogen, Metal oxides, Nitrides, Semiconductors",

author = "Catlow, {C. R.A.} and Guo, {Z. X.} and M. Miskufova and Shevlin, {S. A.} and Smith, {A. G.H.} and Sokol, {A. A.} and A. Walsh and Wilson, {D. J.} and Woodley, {S. M.}",

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AU - Guo, Z. X.

AU - Miskufova, M.

AU - Shevlin, S. A.

AU - Smith, A. G.H.

AU - Sokol, A. A.

AU - Walsh, A.

AU - Wilson, D. J.

AU - Woodley, S. M.

PY - 2010/7/28

Y1 - 2010/7/28

N2 - 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.

AB - 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.

KW - Defects

KW - Diffusion

KW - Hydrogen

KW - Metal oxides

KW - Nitrides

KW - Semiconductors

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JF - Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

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Advances in computational studies of energy materials

Abstract

Keywords

UN SDGs

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