Study of HCN and HNC adsorption on Cu(100) by density functional theory - Details

author：

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

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Abstract：

The　interaction　of　HCN　and　HNC　with　the　different　sites　of　Cu(100)　surface　is　studied　by　using　density　functional　theory　(DFT).　Cu14　cluster　is　used　to　simulate　the　surface.　The　present　calculations　show　that　HCN　and　HNC　bind　to　the　surface　in　an　end-on　geometry　with　the　molecular　axis　perpendicular　to　the　surface　and　adsorption　on　top　site　is　prefered　with　the　adsorption　energy　of　18.5　kj·mol-1　and　42.6　kJ·mol　,　a　weak　adsorption　in　accordance　with　the　experimental　results.　Tilting　either　the　C-N　bond　or　the　N-C　bond　away　from　the　surface　destabilizes　the　system.　After　adsorption,　the　calculated　C-N　stretching　frequencies　are　blue　shifted　for　end-on　bonded　HCN　and　HNC　on　top　of　Cu(100).

Keyword：

Adsorption; Cu(100) surface; Density function; Hydrogen cyanide; Hydrogen isocyanide

Community：

[ 1 ] [Hu, J.-M.]College of Chemistry and Chemical Engineering, Fuzhou University, 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, Y.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China
[ 4 ] [Li, J.-Q.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China
[ 5 ] [Zhang, Y.-F.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China
[ 6 ] [Zhou, L.-X.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China

Reprint 's Address：

[Hu, J.-M.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China

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Source ：

Acta Chimica Sinica

ISSN： 0567-7351

Year： 2003

Issue： 4

Volume： 61

Page： 476-480

0 . 6 4 3

JCR@2003

1 . 7 0 0

JCR@2023

JCR Journal Grade：3

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 1

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