Titania-water interactions: A review of theoretical studies

Sun, Chenghua, Liu, Li-Min, Selloni, Annabella, Lu, Gao Qing (Max) and Smith, Sean C. (2010) Titania-water interactions: A review of theoretical studies. Journal of Materials Chemistry, 20 46: 10319-10334. doi:10.1039/c0jm01491e


Author Sun, Chenghua
Liu, Li-Min
Selloni, Annabella
Lu, Gao Qing (Max)
Smith, Sean C.
Title Titania-water interactions: A review of theoretical studies
Journal name Journal of Materials Chemistry   Check publisher's open access policy
ISSN 0959-9428
1364-5501
Publication date 2010-12-14
Year available 2010
Sub-type Critical review of research, literature review, critical commentary
DOI 10.1039/c0jm01491e
Open Access Status Not Open Access
Volume 20
Issue 46
Start page 10319
End page 10334
Total pages 16
Editor Julian Gale
Mark Wilson
Liz Davies
Place of publication Cambridge, U.K.
Publisher Royal Society of Chemistry
Language eng
Subject 1600 Chemistry
2505 Materials Chemistry
Abstract The interaction between water (H2O) and titanium dioxide (TiO2) has a central role in many environment-and energy-related applications, such as the photodecomposition of organic pollutants, solar cells, and solar-hydrogen production. The importance of these applications has motivated strong interest and intensive experimental and theoretical studies of H2O adsorption on TiO2 surfaces for decades. This review attempts to summarize the major theoretical outcomes on this topic in the last twenty years, ranging from low coverages of adsorbed water molecules up to water multilayers on various TiO2 surfaces. Theoretical/computational methods as well as structural models are discussed and a detailed comparison of the results from various computational settings is presented. The interaction of water with photoexcited TiO2 surfaces is a challenging but very interesting subject for future studies.
Formatted abstract
The interaction between water (H2O) and titanium dioxide (TiO2) has a central role in many environment- and energy-related applications, such as the photodecomposition of organic pollutants, solar cells, and solar-hydrogen production. The importance of these applications has motivated strong interest and intensive experimental and theoretical studies of H2O adsorption on TiO2 surfaces for decades. This review attempts to summarize the major theoretical outcomes on this topic in the last twenty years, ranging from low coverages of adsorbed water molecules up to water multilayers on various TiO2 surfaces. Theoretical/computational methods as well as structural models are discussed and a detailed comparison of the results from various computational settings is presented. The interaction of water with photoexcited TiO2 surfaces is a challenging but very interesting subject for future studies.
This journal is © The Royal Society of Chemistry 2010
Keyword Density-functional theory
Rutile 110 surface
Generalized gradient approximation
1st-principles molecular-dynamics
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Special issue: "Modelling of Materials".

Document type: Journal Article
Sub-type: Critical review of research, literature review, critical commentary
Collections: Official 2011 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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Created: Sun, 05 Dec 2010, 10:07:20 EST