First-Principles Study of Adsorption of Dimethyl Methylphosphonate on the TiO2 Anatase (001) Surface: Formation of a Stable Titanyl (Ti=O) Site

被引：32
|
作者：
Bermudez, V. M. [1 ]
机构：
[1] USN, Res Lab, Div Elect Sci & Technol, Washington, DC 20375 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 14期
关键词：
WARFARE AGENT SIMULANT; FORMIC-ACID ADSORPTION; AB-INITIO; PHOTOCATALYTIC DECOMPOSITION; ORGANOPHOSPHOROUS COMPOUNDS; VIBRATIONAL-SPECTRA; DEGRADATION; TIO2(001); FILMS; WATER;
D O I：
10.1021/jp200009s
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：
Ab initio calculations have been performed to model the molecular adsorption of dimethyl methylphosphonate (DMMP) on the (001) surface of the anatase form of TiO2. Both the relaxed unreconstructed (1 x 1)- and the (4 x 1)reconstructed clean surfaces have been analyzed. Adsorption occurs via a Ti-O=P dative bond to a coordinatively unsaturated surface Ti site. In both cases, one of the two Ti-O-Ti bridge bonds at the Ti adsorption site breaks leading to the formation of a stable Ti=O titanyl group. This species has not been reported in previous studies of adsorption on TiO2 surfaces but is seen, in the present work, as an intermediate in the dissociative adsorption of H2O.
引用
收藏
页码：6741 / 6747
页数：7
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