Study of CN Adsorbed on Pt(100) by Density Functional Theory - Details

author：

Hu, J.-M. (Hu, J.-M..) ^[1] | Li, J.-Q. (Li, J.-Q..) ^[2] | Li, Y. (Li, Y..) ^[3] | Zhang, Y.-F. (Zhang, Y.-F..) ^[4] | Lin, W. (Lin, W..) ^[5]

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Scopus PKU CSCD

Abstract：

The　interaction　of　cyanide　(CN)　with　different　sites　of　Pt(100)　surface　is　studied　by　using　density　functional　theory　(DFT).　Pt14　cluster　is　used　to　simulate　the　surface.　The　present　calculations　show　that　the　top　site　is　more　favorable　than　other　adsorption　sites　when　CN　is　bonded　to　the　surface　via　the　carbon,　and　the　calculated　C　-　N　stretching　frequency　is　blue　shift　in　agreement　with　the　experimental　results.　For　other　adsorption　sites　on　the　Pt(100)　surface,　the　calculated　C　-　N　stretching　frequencies　are　red　shift.　When　CN　molecule　adsorbed　on　Pt(100),　the　charge　transfer　between　the　σ　and　π　electron　of　CN　molecule　and　the　substrate　led　to　the　variation　of　CN　vibrational　frequency.

Keyword：

Adsorption; Cyanide; Density function; Pt(100) surface

Community：

[ 1 ] [Hu, J.-M.]Coll. of Chem. and Chem. Engineering, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China
[ 2 ] [Hu, J.-M.]Scientific and Technical Section, Command Academy of Fuzhou, Chinese People's Police Army, Fuzhou 350002, China
[ 3 ] [Li, J.-Q.]Coll. of Chem. and Chem. Engineering, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China
[ 4 ] [Li, Y.]Coll. of Chem. and Chem. Engineering, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China
[ 5 ] [Zhang, Y.-F.]Coll. of Chem. and Chem. Engineering, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China
[ 6 ] [Lin, W.]Coll. of Chem. and Chem. Engineering, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China

Reprint 's Address：

[Li, J.-Q.]Coll. of Chem. and Chem. Engineering, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China

Email：

quant@fzu.edu.cn

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Source ：

Acta Physico - Chimica Sinica

ISSN： 1000-6818

Year： 2004

Issue： 1

Volume： 20

Page： 27-32

0 . 4 0 7

JCR@2004

1 0 . 8 0 0

JCR@2023

JCR Journal Grade：4

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