Quantum-Chemical Studies of Metal Oxides for Photoelectrochemical Applications
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1457832
- author
- Persson, Petter LU ; Bergström, R. ; Ojamäe, L. and Lunell, S.
- publishing date
- 2002
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- 582054f9-3c6b-4101-a2c0-c3fff12467ef (old id 1457832)
- date added to LUP
- 2016-04-01 16:14:56
- date last changed
- 2022-01-28 18:23:04
@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}}, doi = {{10.1016/S0065-3276(02)41054-4}}, volume = {{41}}, year = {{2002}}, }