The adsorption of small molecules on the TiO2 anatase(101) surface by first-principles molecular dynamics

被引：98

作者：

Selloni, A

Vittadini, A

Gratzel, M

机构：

[1] CNR, CSSRCC, I-35131 Padua, Italy

[2] Univ Geneva, Dept Chim Phys, CH-1211 Geneva 4, Switzerland

[3] Ecole Polytech Fed Lausanne, Inst Photon & Interfaces, CH-1015 Lausanne, Switzerland

来源：

SURFACE SCIENCE | 1998年 / 402卷 / 1-3期

关键词：

chemisorption; density functional calculations; hydrogen iodide; hydrogen sulfide; low index single crystal surfaces; models of surface chemical reactions; titanium oxide; water;

D O I：

10.1016/S0039-6028(97)01066-2

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 (101) surface of the TiO2 anatase polymorph and its interaction with small Brdnsted acid molecules (H2O, H2S and HI) have been studied by means of first-principles molecular dynamics calculations. The structure and the density of states of the relaxed clean surface have been computed. Adsorption is predicted to be molecular for both H2O and H2S, because of favorable hydrogen bonding interactions with the surface. Only dissociation for HI is preferred, occurring with no sizeable barriers. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：219 / 222

页数：4

共 16 条

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