A density functional theory study of 2-chlorothiophene adsorption on Rh(111) surface - Details

author：

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

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Abstract：

2-Chlorothiophene　adsorbed　on　Rh(111)　surface　was　investigated　by　the　density　functional　theory.　The　results　showed　that　2-chlorothiophene　was　adsorbed　preferably　at　the　hol　and　bridge　sites　with　the　adsorbate　molecular　plane　parallel　to　the　Rh(111)　surface.　After　adsorption,　the　molecular　plane　of　the　adsorbate　was　distorted　along　with　the　corresponding　changes　of　bond　lengths.　The　C-H(Cl,　S)　bonds　tilted　away　from　the　surface.　The　upright　adsorption　was　less　stable　than　the　parallel　adsorption;　however,　the　2-thiophene　ring　remained　flat.　After　the　2-chlorothiophene　molecule　was　adsorbed　on　the　surface　at　the　hol　and　bridge　sites,　its　aromaticity　was　damaged　and　the　C　atoms　were　a　characteristic　of　sp3　hybrid.　The　2-chlorothiophene　molecule　altogether　obtained　0.77　electrons　after　the　adsorption,　while　the　metal　surface　altogether　lost　1.19　electrons.

Keyword：

2-chlorothiophene; Adsorption; Density functional theory; Rhodium; Slab model

Community：

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

Reprint 's Address：

[Li, J.]Department of Chemistry, Fuzhou University, Fuzhou 350002, Fujian, China

Email：

jqli@fzu.edu.cn

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Source ：

Chinese Journal of Catalysis

ISSN： 0253-9837

CN： 21-1601/O6

Year： 2010

Issue： 1

Volume： 31

Page： 49-55

0 . 7 5 2

JCR@2010

1 5 . 7 0 0

JCR@2023

JCR Journal Grade：3

CAS Journal Grade：4

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WoS CC Cited Count：

SCOPUS Cited Count：

ESI Highly Cited Papers on the List： 0 Unfold All

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Chinese Cited Count：

30 Days PV： 1

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