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Quantum-chemical studies of metal oxides for photoelectrochemical applications
Department of Quantum Chemistry, Uppsala University.
Department of Quantum Chemistry, Uppsala University.
Linköping University, Department of Physics, Chemistry and Biology, Physical Chemistry. Linköping University, The Institute of Technology. (Beräkningskemi)ORCID iD: 0000-0002-5341-2637
Department of Quantum Chemistry, Uppsala University.
2002 (English)In: Advances in quantum chemistry.: Volume 41, A tribute to the life and work of Per-Olov Löwdin / [ed] John R Sabin; Erkki Brändas; Per Olov Löwdin, USA: Elsevier Science , 2002, 1, 203-263 p.Chapter in book (Other academic)
Abstract [en]

A review of recent research, as well as new results, are presented on transition metal oxide clusters, surfaces, and crystals. Quantum-chemical calculations of clusters of first row transition metal oxides have been made to evaluate the accuracy of ab initio and density functional calculations. 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 organic adsorbates, e.g. aromatic molecules, on Ti02 and ZnO. Defects and intercalation, notably of H, Li, and Na in Ti02 have been investigated theoretically. Comparisons with experiments are made throughout to validate the calculations. Finally, the role of quantum-chemical calculations in the study of metal oxide based photoelectrochemical devices, such as dyesensitized solar cells and electrochromic displays. is discussed.

Place, publisher, year, edition, pages
USA: Elsevier Science , 2002, 1. 203-263 p.
, Advances in quantum chemistry, 41
Keyword [en]
solar cells, quantum chemistry, nanostructured metal oxides, Grätzel cell, dye-sensitized
National Category
Theoretical Chemistry
URN: urn:nbn:se:liu:diva-50570DOI: 10.1016/S0065-3276(02)41054-4ISBN: 978-0-120-34841-1ISBN: 0-120-3-4841-1OAI: diva2:271640
Available from: 2009-10-12 Created: 2009-10-12 Last updated: 2015-03-09Bibliographically approved

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