Advances in computational studies of energy materials

被引：113

作者：

Catlow, C. R. A. ^{[1
]}

Guo, Z. X. ^{[1
]}

Miskufova, M. ^{[1
]}

Shevlin, S. A. ^{[1
]}

Smith, A. G. H. ^{[1
]}

Sokol, A. A. ^{[1
]}

Walsh, A. ^{[1
]}

Wilson, D. J. ^{[1
]}

Woodley, S. M. ^{[1
]}

机构：

[1] UCL, Dept Chem, London WC1E 6BT, England

来源：

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES | 2010年 / 368卷 / 1923期

基金：

英国工程与自然科学研究理事会;

关键词：

metal oxides; nitrides; semiconductors; hydrogen; defects; diffusion; DISPLACIVE PHASE-TRANSITION; CHEMICAL-VAPOR-DEPOSITION; HEXAGONAL BORON-NITRIDE; POINT-DEFECT ENERGIES; LOW-TEMPERATURE PHASE; HYDROGEN-STORAGE; ELECTRONIC-STRUCTURE; COMPUTER-SIMULATION; STRONTIUM-TITANATE; METHANOL SYNTHESIS;

D O I：

10.1098/rsta.2010.0111

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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.

引用

页码：3379 / 3456

页数：78

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