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Material Dependence of Water Interactions with Metal Oxide Nanoparticles: TiO2, SiO2, GeO2, and SnO2

Galynska, Marta LU and Persson, Petter LU (2014) In Advances in Quantum Chemistry 69. p.303-332
Abstract
Surface interactions of water with nano-TiO2 and structurally related group IV metal dioxide nanoparticles have been investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The investigated clusters include 46 and 92 unit models of TiO2 (i.e., (TiO2)(46) and (TiO2)(92)) of the three low-energy polymorphs of TiO2: anatase, rutile, and brookite. The investigation also includes studies of corresponding rutile-type clusters of three structurally related forms of group IV oxides: SnO2, GeO2, and SiO2. The calculations demonstrate the strong influence of water surface adsorption on several important nanoparticle properties including structure, charge distribution, and electronic structure for all... (More)
Surface interactions of water with nano-TiO2 and structurally related group IV metal dioxide nanoparticles have been investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The investigated clusters include 46 and 92 unit models of TiO2 (i.e., (TiO2)(46) and (TiO2)(92)) of the three low-energy polymorphs of TiO2: anatase, rutile, and brookite. The investigation also includes studies of corresponding rutile-type clusters of three structurally related forms of group IV oxides: SnO2, GeO2, and SiO2. The calculations demonstrate the strong influence of water surface adsorption on several important nanoparticle properties including structure, charge distribution, and electronic structure for all investigated materials. Significant differences between the various materials are also revealed by the calculations, including an unusual stability of the electronic structure of TiO2 in the environment of particular relevance for its photoelectrochemical and photocatalytic applications. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Advances in Quantum Chemistry
volume
69
pages
303 - 332
publisher
Elsevier
external identifiers
  • wos:000332802600008
  • scopus:84893770780
ISSN
0065-3276
DOI
10.1016/B978-0-12-800345-9.00008-8
language
English
LU publication?
yes
id
874e6903-8b60-410b-b99e-730d323004d2 (old id 4482264)
date added to LUP
2014-06-19 13:36:57
date last changed
2017-09-17 06:09:21
@article{874e6903-8b60-410b-b99e-730d323004d2,
  abstract     = {Surface interactions of water with nano-TiO2 and structurally related group IV metal dioxide nanoparticles have been investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The investigated clusters include 46 and 92 unit models of TiO2 (i.e., (TiO2)(46) and (TiO2)(92)) of the three low-energy polymorphs of TiO2: anatase, rutile, and brookite. The investigation also includes studies of corresponding rutile-type clusters of three structurally related forms of group IV oxides: SnO2, GeO2, and SiO2. The calculations demonstrate the strong influence of water surface adsorption on several important nanoparticle properties including structure, charge distribution, and electronic structure for all investigated materials. Significant differences between the various materials are also revealed by the calculations, including an unusual stability of the electronic structure of TiO2 in the environment of particular relevance for its photoelectrochemical and photocatalytic applications.},
  author       = {Galynska, Marta and Persson, Petter},
  issn         = {0065-3276},
  language     = {eng},
  pages        = {303--332},
  publisher    = {Elsevier},
  series       = {Advances in Quantum Chemistry},
  title        = {Material Dependence of Water Interactions with Metal Oxide Nanoparticles: TiO2, SiO2, GeO2, and SnO2},
  url          = {http://dx.doi.org/10.1016/B978-0-12-800345-9.00008-8},
  volume       = {69},
  year         = {2014},
}