Theory study of the adsorption of hydrocyanic acid onto small silver clusters - Details

author：

Hu, J.-M. (Hu, J.-M..) ^[1] | Wang, D.-C. (Wang, D.-C..) ^[2] | Zhao, Y.-G. (Zhao, Y.-G..) ^[3] | Li, Y. (Li, Y..) ^[4] (Scholars：李奕) | Zhang, Y.-F. (Zhang, Y.-F..) ^[5] (Scholars：章永凡)

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Scopus CSCD

Abstract：

Density　functional　theory　calculations　have　been　performed　to　study　the　interaction　of　small　silver　clusters,　Ag2~Ag9,　with　HCN.　The　adsorption　of　HCN　on-top　site　of　the　silver　cluster,　among　various　possible　sites,　is　energetically　preferred.　The　adsorption　energies　of　HCN　on　the　silver　clusters　reach　a　local　maximum　at　n　=　4,　which　is　only　about　0.450　eV,　indicating　that　the　adsorbed　HCN　molecule　is　weakly　perturbed.　The　adsorbed　C-N　and　C-H　stretching　frequencies　are　blue-　and　red-shifted　compared　with　the　values　of　free　HCN,　respectively.

Keyword：

Adsorption; Density functional theory; HCN; Silver clusters

Community：

[ 1 ] [Hu, J.-M.]Command Academy of Fuzhou, Chinese People's Armed Police Force, Fuzhou 350002, China
[ 2 ] [Hu, J.-M.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China
[ 3 ] [Wang, D.-C.]Chinese People's Armed Police Force, Special Police of China, Beijing 100621, China
[ 4 ] [Zhao, Y.-G.]Command Academy of Fuzhou, Chinese People's Armed Police Force, Fuzhou 350002, China
[ 5 ] [Li, Y.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China
[ 6 ] [Li, Y.]Fujian Provincial Key Laboratory of Photocatalysis-state Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, China
[ 7 ] [Zhang, Y.-F.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China
[ 8 ] [Zhang, Y.-F.]Fujian Provincial Key Laboratory of Photocatalysis-state Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, China

Reprint 's Address：

李奕
[Li, Y.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China

Email：

liy99@fzu.edu.cn

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Source ：

Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 2014

Issue： 2

Volume： 33

Page： 228-236

0 . 5 0 7

JCR@2014

5 . 9 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

ESI HC Threshold：268

JCR Journal Grade：4

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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