An ONIOM and DFT Study of Water Adsorption on Rutile TiO2 (110) Cluster

被引：11

作者：

Erdogan, Rezan ^{[1
]}

Fellah, Mehmet Ferdi ^{[1
,2
]}

Onal, Isik ^{[1
]}

机构：

[1] Middle E Tech Univ, Dept Chem Engn, TR-06531 Ankara, Turkey

[2] Yuzuncu Yil Univ, Dept Chem Engn, TR-65080 Van, Turkey

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2011年 / 111卷 / 01期

关键词：

DFT; ONIOM; rutile; water adsorption; 1ST-PRINCIPLES CALCULATIONS; MOLECULAR ADSORPTION; AB-INITIO; TIO2(110); SURFACE; H2O; EXCHANGE; DENSITY; CHEMISORPTION; DIFFRACTION;

D O I：

10.1002/qua.22400

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：

Density functional theory (DFT) calculations performed at ONIOM DFT B3LYP/6-31G**-MD/UFF level are employed to study molecular and dissociative water adsorption on rutile TiO2 (110) surface represented by partially relaxed Ti25O37 ONIOM cluster. DFT calculations indicate that dissociative water adsorption is not favorable because of high activation barrier (23.2 kcal/mol). The adsorption energy and vibration frequency of both molecularly and dissociatively adsorbed water molecule on rutile TiO2 (110) surface compare well with the values reported in the literature. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 174-181, 2011

引用

页码：174 / 181

页数：8

共 32 条

[1] Quantitative determination of the local structure of H2O on TiO2(110) using scanned-energy mode photoelectron diffraction [J].

Allegretti, F ;

O'Brien, S ;

Polcik, M ;

Sayago, DI ;

Woodruff, DP .

SURFACE SCIENCE, 2006, 600 (07) :1487-1496

[2] Adsorption of water on the TiO2 (rutile) (110) surface:: A comparison of periodic and embedded cluster calculations [J].

Bandura, AV ;

Sykes, DG ;

Shapovalov, V ;

Troung, TN ;

Kubicki, JD ;

Evarestov, RA .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (23) :7844-7853

[3] EXCHANGE HOLES IN INHOMOGENEOUS SYSTEMS - A COORDINATE-SPACE MODEL [J].

BECKE, AD ;

ROUSSEL, MR .

PHYSICAL REVIEW A, 1989, 39 (08) :3761-3767

[4] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[5] A modulated molecular beam study of the extent of H2O dissociation on TiO2(110) [J].

Brinkley, D ;

Dietrich, M ;

Engel, T ;

Farrall, P ;

Gantner, G ;

Schafer, A ;

Szuchmacher, A .

SURFACE SCIENCE, 1998, 395 (2-3) :292-306

[6] Imaging water dissociation on TiO2(110) -: art. no. 266103 [J].

Brookes, IM ;

Muryn, CA ;

Thornton, G .

PHYSICAL REVIEW LETTERS, 2001, 87 (26) :266103-1

[7] Molecular chemisorption on TiO2(110):: A local point of view [J].

Casarin, M ;

Maccato, C ;

Vittadini, A .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (52) :10745-10752

[8] Relaxation of TiO2(110)-(1x1) using surface X-ray diffraction [J].

Charlton, G ;

Howes, PB ;

Nicklin, CL ;

Steadman, P ;

Taylor, JSG ;

Muryn, CA ;

Harte, SP ;

Mercer, J ;

McGrath, R ;

Norman, D ;

Turner, TS ;

Thornton, G .

PHYSICAL REVIEW LETTERS, 1997, 78 (03) :495-498

[9] The surface science of titanium dioxide [J].

Diebold, U .

SURFACE SCIENCE REPORTS, 2003, 48 (5-8) :53-229

[10]

Frisch MJ, 2003, GAUSSIAN 03 REVISION

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