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

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, Aron Walsh, D J Wilson, S M Woodley

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

125 Citations (SciVal)

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 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
Publication status	Published - 2010

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

UN SDGs

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

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10.1098/rsta.2010.0111

Cite this

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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.",

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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 Aron Walsh and Wilson, {D J} and Woodley, {S M}",

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doi = "10.1098/rsta.2010.0111",

language = "English",

volume = "368",

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AU - Catlow, C R A

AU - Guo, Z X

AU - Miskufova, M

AU - Shevlin, S A

AU - Smith, A G H

AU - Sokol, A A

AU - Walsh, Aron

AU - Wilson, D J

AU - Woodley, S M

PY - 2010

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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 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.

KW - reaction

KW - point-defect energies

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KW - diffusion

KW - hexagonal boron-nitride

KW - displacive phase-transition

KW - nitrides

KW - defects

KW - hydrogen-storage materials

KW - chemical-vapor-deposition

KW - chemistry

KW - hydrogen

KW - solid-state

KW - low-temperature phase

KW - metal oxides

KW - semiconductors

KW - strontium-titanate

KW - gas shift

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M3 - Article

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Advances in computational studies of energy materials

Abstract

Keywords

UN SDGs

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UK SUSTAINABLE HYDROGEN ENERGY CONSORTIUM CORE PROGRAMME

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Advances in computational studies of energy materials

Abstract

Keywords

UN SDGs

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Projects

UK SUSTAINABLE HYDROGEN ENERGY CONSORTIUM CORE PROGRAMME

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