DFT study of thiophene adsorption on the Pd(111) and Pt(111) surfaces - Details

author：

Chen, Z.-H. (Chen, Z.-H..) ^[1] | Ding, K.-N. (Ding, K.-N..) ^[2] | Xu, X.-L. (Xu, X.-L..) ^[3] | Li, J.-Q. (Li, J.-Q..) ^[4]

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Scopus 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　Å　and　C-C　bond　being　shortened　to　1.347　A,　and　the　C-H　bonds　tilt　13.91∼　44.05°　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-orbitais　of　metal.

Keyword：

(111) Surface; Adsorption; Calculations; DFT; Palladium; Platinum; Thiophene

Community：

[ 1 ] [Chen, Z.-H.]Department of Information Technology, Fujian Education College, Fuzhou 350001, China
[ 2 ] [Chen, Z.-H.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 3 ] [Ding, K.-N.]Department of Information Technology, Fujian Education College, Fuzhou 350001, China
[ 4 ] [Xu, X.-L.]Department of Information Technology, Fujian Education College, Fuzhou 350001, China
[ 5 ] [Li, J.-Q.]Department of Information Technology, Fujian Education College, Fuzhou 350001, China
[ 6 ] [Li, J.-Q.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China

Reprint 's Address：

[Li, J.-Q.]Department of Information Technology, Fujian Education College, Fuzhou 350001, China

Email：

jqli@fzu.edu.cn

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Source ：

Jiegou Huaxue

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

Cited Count：

WoS CC Cited Count： 0

SCOPUS Cited Count：

ESI Highly Cited Papers on the List： 0 Unfold All

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Chinese Cited Count：

30 Days PV： 4

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