Titania-water interactions: a review of theoretical studies

被引：252

作者：

Sun, Chenghua ^{[1
,2
,3
]}

Liu, Li-Min ^{[1
]}

Selloni, Annabella ^{[1
]}

Lu, Gao Qing ^{[2
]}

Smith, Sean C. ^{[3
]}

机构：

[1] Princeton Univ, Dept Chem, Princeton, NJ 08542 USA

[2] Univ Queensland, ARC Ctr Excellence Funct Nanomat, Sch Chem Engn, Brisbane, Qld 4072, Australia

[3] Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia

来源：

JOURNAL OF MATERIALS CHEMISTRY | 2010年 / 20卷 / 46期

基金：

澳大利亚研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; RUTILE; 110; SURFACE; GENERALIZED GRADIENT APPROXIMATION; 1ST-PRINCIPLES MOLECULAR-DYNAMICS; ANATASE TIO2 NANOPARTICLES; OXYGEN VACANCIES; TIO2(110) SURFACE; H2O ADSORPTION; PHOTOELECTRON-SPECTROSCOPY; ELECTRONIC-STRUCTURE;

D O I：

10.1039/c0jm01491e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：10319 / 10334

页数：16

共 158 条

[1] Hartree-Fock periodic study of the chemisorption of small molecules on TiO2 and MgO surfaces
Ahdjoudj, J
Markovits, A
Minot, C
[J]. CATALYSIS TODAY, 1999, 50 (3-4) : 541 - 551
[2] Effects of morphology on surface hydroxyl concentration:: a DFT comparison of anatase-TiO2 and γ-alumina catalytic supports
Arrouvel, C
Digne, M
Breysse, M
Toulhoat, H
Raybaud, P
[J]. JOURNAL OF CATALYSIS, 2004, 222 (01) : 152 - 166
[3] Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics -: art. no. 041505
Asthagiri, D
Pratt, LR
Kress, JD
[J]. PHYSICAL REVIEW E, 2003, 68 (04):
[4] Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory
Bandura, Andrei V.
Kubicki, James D.
Sofo, Jorge O.
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2008, 112 (37) : 11616 - 11624
[5] Adsorption of water on the TiO2 (rutile) (110) surface:: A comparison of periodic and embedded cluster calculations
Bandura, AV
Sykes, DG
Shapovalov, V
Troung, TN
Kubicki, JD
Evarestov, RA
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (23) : 7844 - 7853
[6] Derivation of force field parameters for TiO2-H2O systems from a initio calculations
Bandura, AV
Kubicki, JD
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (40) : 11072 - 11081
[7] Prediction of TiO2 nanoparticle phase and shape transitions controlled by surface chemistry
Barnard, AS
Curtiss, LA
[J]. NANO LETTERS, 2005, 5 (07) : 1261 - 1266
[8] Modeling the morphology and phase stability of TiO2 nanocrystals in water
Barnard, AS
Zapol, P
Curtiss, LA
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2005, 1 (01) : 107 - 116
[9] The adsorption and dissociation of ROH molecules on TiO2(110)
Bates, SP
Kresse, G
Gillan, MJ
[J]. SURFACE SCIENCE, 1998, 409 (02) : 336 - 349
[10] A systematic study of the surface energetics and structure of TiO2(110) by first-principles calculations
Bates, SP
Kresse, G
Gillan, MJ
[J]. SURFACE SCIENCE, 1997, 385 (2-3) : 386 - 394

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