Effect of relaxation on structure and reactivity of anatase (100) and (001) surfaces

被引：71

作者：

Calatayud, M ^{[1
]}

Minot, C ^{[1
]}

机构：

[1] Univ Paris 06, Chim Theor Lab, F-75252 Paris 05, France

来源：

SURFACE SCIENCE | 2004年 / 552卷 / 1-3期

关键词：

titanium oxide; hydrogen atom; density functional calculations; surface relaxation and reconstruction; adsorption kinetics;

D O I：

10.1016/j.susc.2004.01.036

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 effect of relaxation on the anatase (1 0 0) and (0 0 1) surfaces has been investigated by first-principles periodic calculations. The (1 0 0) surface is thermodynamically less stable and presents important relaxations of the surface atoms belonging to the external layers. Relaxation of two layers seems to be necessary to obtain a good description of the surface. The (0 0 1) surface is more stable and shows a breaking of the symmetry upon relaxation. We report geometrical parameters and the projected density of states for the two surfaces. Finally, the effect of relaxation has been studied for the adsorption of hydrogen on the two slabs. On the (1 0 0) plane adsorption energy decreases with the degree of relaxation, While on the (0 0 1) plane the effect is the opposite. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：169 / 179

页数：11

共 32 条

[1] Static simulation of bulk and selected surfaces of anatase TiO2 [J].

Beltrán, A ;

Sambrano, JR ;

Calatayud, M ;

Sensato, FR ;

Andrés, J .

SURFACE SCIENCE, 2001, 490 (1-2) :116-124

[2]

BOUZOUBAA A, UNPUB

[3] THEORETICAL INVESTIGATION OF WATER-ADSORPTION AT RUTILE AND ANATASE SURFACES [J].

BREDOW, T ;

JUG, K .

SURFACE SCIENCE, 1995, 327 (03) :398-408

[4] Adsorption on perfect and reduced surfaces of metal oxides [J].

Calatayud, M ;

Markovits, A ;

Menetrey, M ;

Mguig, B ;

Minot, C .

CATALYSIS TODAY, 2003, 85 (2-4) :125-143

[5] A periodic model for the V2O5-TiO2 (anatase) catalyst.: Stability of dimeric species [J].

Calatayud, M ;

Mguig, B ;

Minot, C .

SURFACE SCIENCE, 2003, 526 (03) :297-308

[6] Quantum-mechanical analysis of the equation of state of anatase TiO2 -: art. no. 184113 [J].

Calatayud, M ;

Mori-Sánchez, P ;

Beltrán, A ;

Pendás, AM ;

Francisco, E ;

Andrés, J ;

Recio, JM .

PHYSICAL REVIEW B, 2001, 64 (18)

[7]

Devriendt K, 2000, SURF INTERFACE ANAL, V29, P139, DOI 10.1002/(SICI)1096-9918(200002)29:2<139::AID-SIA726>3.0.CO

[8]

2-F

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

Diebold, U .

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

[10] ELECTROCHEMICAL PHOTOLYSIS OF WATER AT A SEMICONDUCTOR ELECTRODE [J].

FUJISHIMA, A ;

HONDA, K .

NATURE, 1972, 238 (5358) :37-+

← 1 2 3 4 →