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author:

Chen Zhan-Hong (Chen Zhan-Hong.) [1] | Ding Kai-Ning (Ding Kai-Ning.) [2] | Xu Xiang-Lan (Xu Xiang-Lan.) [3] | Li Jun-Qian (Li Jun-Qian.) [4]

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SCIE CSCD

Abstract:

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.

Keyword:

(111) surface adsorption calculations DFT palladium platinum thiophene

Community:

  • [ 1 ] [Chen Zhan-Hong]Fujian Educ Coll, Dept Informat Technol, Fuzhou 350001, Peoples R China
  • [ 2 ] [Ding Kai-Ning]Fujian Educ Coll, Dept Informat Technol, Fuzhou 350001, Peoples R China
  • [ 3 ] [Xu Xiang-Lan]Fujian Educ Coll, Dept Informat Technol, Fuzhou 350001, Peoples R China
  • [ 4 ] [Li Jun-Qian]Fujian Educ Coll, Dept Informat Technol, Fuzhou 350001, Peoples R China
  • [ 5 ] [Chen Zhan-Hong]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 6 ] [Li Jun-Qian]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • [Li Jun-Qian]Fujian Educ Coll, Dept Informat Technol, Fuzhou 350001, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2010

Issue: 3

Volume: 29

Page: 365-376

0 . 6 2 4

JCR@2010

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 7

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 6

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