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Quantum-Chemical Studies of Metal Oxides for Photoelectrochemical Applications

Persson, Petter LU ; Bergström, R.; Ojamäe, L. and Lunell, S. (2002) In Advances in Quantum Chemistry 41. p.203-263
Abstract
A review of recent research, as well as new results, are presented on transition metal oxide clusters, surfaces, and crystals. Quantum-chem. calcns. of clusters of first row transition metal oxides have been made to evaluate the accuracy of ab initio and d. functional calcns. Adsorbates on metal oxide surfaces have been studied with both ab initio and semi-empirical methods, and results are presented for the bonding and electronic interactions of large org. adsorbates, e.g. arom. mols., on TiO2 and ZnO. Defects and intercalation, notably of H, Li, and Na in TiO2 have been investigated theor. Comparisons with expts. are made throughout to validate the calcns. Finally, the role of quantum-chem. calcns. in the study of metal oxide based... (More)
A review of recent research, as well as new results, are presented on transition metal oxide clusters, surfaces, and crystals. Quantum-chem. calcns. of clusters of first row transition metal oxides have been made to evaluate the accuracy of ab initio and d. functional calcns. Adsorbates on metal oxide surfaces have been studied with both ab initio and semi-empirical methods, and results are presented for the bonding and electronic interactions of large org. adsorbates, e.g. arom. mols., on TiO2 and ZnO. Defects and intercalation, notably of H, Li, and Na in TiO2 have been investigated theor. Comparisons with expts. are made throughout to validate the calcns. Finally, the role of quantum-chem. calcns. in the study of metal oxide based photoelectrochem. devices, such as dyesensitized solar cells and electrochromic displays, is discussed. (Less)
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
Advances in Quantum Chemistry
volume
41
pages
203 - 263
publisher
Elsevier
external identifiers
  • scopus:0001289833
ISSN
0065-3276
DOI
10.1016/S0065-3276(02)41054-4
language
English
LU publication?
no
id
582054f9-3c6b-4101-a2c0-c3fff12467ef (old id 1457832)
date added to LUP
2009-08-28 09:42:15
date last changed
2017-09-24 04:25:03
@article{582054f9-3c6b-4101-a2c0-c3fff12467ef,
  abstract     = {A review of recent research, as well as new results, are presented on transition metal oxide clusters, surfaces, and crystals. Quantum-chem. calcns. of clusters of first row transition metal oxides have been made to evaluate the accuracy of ab initio and d. functional calcns. Adsorbates on metal oxide surfaces have been studied with both ab initio and semi-empirical methods, and results are presented for the bonding and electronic interactions of large org. adsorbates, e.g. arom. mols., on TiO2 and ZnO. Defects and intercalation, notably of H, Li, and Na in TiO2 have been investigated theor. Comparisons with expts. are made throughout to validate the calcns. Finally, the role of quantum-chem. calcns. in the study of metal oxide based photoelectrochem. devices, such as dyesensitized solar cells and electrochromic displays, is discussed.},
  author       = {Persson, Petter and Bergström, R. and Ojamäe, L. and Lunell, S.},
  issn         = {0065-3276},
  language     = {eng},
  pages        = {203--263},
  publisher    = {Elsevier},
  series       = {Advances in Quantum Chemistry},
  title        = {Quantum-Chemical Studies of Metal Oxides for Photoelectrochemical Applications},
  url          = {http://dx.doi.org/10.1016/S0065-3276(02)41054-4},
  volume       = {41},
  year         = {2002},
}