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

被引：0
|
作者：
Chen Zhan-Hong [1 ,2 ]
Ding Kai-Ning [1 ]
Xu Xiang-Lan [1 ]
Li Jun-Qian [1 ,3 ]
机构：
[1] Fujian Educ Coll, Dept Informat Technol, Fuzhou 350001, Peoples R China
[2] Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
[3] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
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; ABSORPTION FINE-STRUCTURE; MOLECULES; DESULFURIZATION; AU(111); BENZENE; DECOMPOSITION; CHEMISTRY; CU(100);
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 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 angstrom and C-C bond being shortened to 1.347 angstrom, and the C-H bonds tilt 13.91 similar to 44.05 degrees 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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