A theoretical study on the dissociation of Cl2 on MgO(0 0 1) surface: Prompted by silver atoms supported on surface - Details

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Abstract：

By　means　of　density　functional　theory　in　conjunction　with　a　periodic　slab　model,　we　have　investigated　the　interaction　of　Cl2　molecule　with　Ag　atoms　supported　on　the　perfect　and　defect　MgO(0　0　1)　surfaces.　The　results　indicate　that　Ag　atoms　supported　on　the　MgO(0　0　1)　surface,　especially　on　the　defect　MgO(0　0　1)　surface　with　oxygen　vacancies,　exhibit　high　reactivity　towards　the　adsorption　and　dissociation　of　molecular　Cl2.　The　minimum　energy　path　discloses　that　the　dissociation　process　of　Cl2　on　Ag/MgO(0　0　1)　has　no　energy　barrier.　Band　structure　and　charge　density　analysis　further　illustrates　that　the　MgO(0　0　1)　surface　not　only　serves　as　the　support　of　Ag　atom　but　also　participate　in　the　interaction　with　Cl2　molecule;　and　the　obvious　charge　transfer　from　the　surface　to　the　adsorbate　is　observed.　©　2006　Elsevier　B.V.　All　rights　reserved.

Keyword：

Ag-supported; Chlorine; Density functional theory; Magnesium oxide

Community：

[ 1 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 2 ] [Zhang, Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 3 ] [Wu, L.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, The Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
[ 4 ] [Xu, Y.]School of Chemistry, Cardiff University, Main Building, Cardiff, CF10 3AT, United Kingdom
[ 5 ] [Chen, W.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 6 ] [Li, J.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 7 ] [Li, J.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, The Chinese Academy of Sciences, Fuzhou, Fujian 350002, China

Reprint 's Address：

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

Email：

liy99@fzu.edu.cn

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Source ：

Chemical Physics

ISSN： 0301-0104

Year： 2006

Issue： 1-3

Volume： 328

Page： 236-242

1 . 9 8 4

JCR@2006

2 . 0 0 0

JCR@2023

JCR Journal Grade：2

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WoS CC Cited Count：

SCOPUS Cited Count： 6

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Chinese Cited Count：

30 Days PV： 0

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