DFT Study of Thiophene Adsorption on the Pd(111) and Pt(111) Surfaces

被引：0
|
作者：
陈展虹 [1 ,2 ]
丁开宁 [1 ]
徐香兰 [1 ]
李俊篯 [1 ,3 ]
机构：
[1] Department of Information Technology,Fujian Education College
[2] Department of Chemistry,Fuzhou University
[3] State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences
来源：
Chinese Journal of Structural Chemistry | 2010年 / 29卷 / 03期
基金：
中国国家自然科学基金;
关键词：
thiophene; palladium; platinum; DFT; calculations; adsorption; (111) surface;
D O I：
10.14102/j.cnki.0254-5861.2010.03.003
中图分类号：
O647.31 [吸附理论];
学科分类号：
070304 ; 081704 ;
摘要：
Thiophene adsorption on the(111) surfaces of Pd and Pt have been investigated by density functional theory.The results indicate that the adsorption at the hollow sites is the most stable.To our interest,the molecular plane of thiophene ring is distorted with C=C bond being elongated to 1.450  and C-C bond being shortened to 1.347 ,and the C-H bonds tilt 13.91～44.05o away from this plane.Furthermore,analysis on population and density of states verified the calculated adsorption geometries.Finally,charge analysis suggests that thiophene molecule is an electron acceptor,reflecting the interaction between the lone pair of sulfur and the d-orbitals of metal.
引用
收藏
页码：365 / 376
页数：12
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