Density functional studies of molecular chemisorption on TiO2 (110)

被引：37
作者：
Casarin, M
Maccato, C
Vittadini, A
机构：
[1] Univ Padua, Dipartimento Chim Inorgan Met Organ & Analit, I-35131 Padua, Italy
[2] CNR, CSSRCC, I-35131 Padua, Italy
来源：
APPLIED SURFACE SCIENCE | 1999年 / 142卷 / 1-4期
关键词：
density functional calculations; chemisorption; vibration of adsorbed molecules; titanium oxide; water; carbon monoxide; low index single crystal surfaces;
D O I：
10.1016/S0169-4332(98)00708-9
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 molecular adsorption of CO and H2O on TiO2 (110) surface is studied within the density functional theory by using cluster models terminated with pseudo-hydrogen saturators. Structural properties of the clean surface, adsorption energies and adsorbate vibrations are computed in good agreement both with experiment and with periodic slab calculations. Results are shown to converge rapidly with cluster size: a small Ti7O9 cluster is able to represent adequately the surface Lewis acid site. This is tin indication that local effects are predominant in determining chemisorption on TiO2. Only the HOH scissoring mode is poorly reproduced, suggesting that molecularly adsorbed H2O is involved in weak bonds with other adsorbed species. (C) 1999 Elsevier Science B.V. All rights reserved.
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页码：196 / 199
页数：4
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