Density functional theory study of the adsorption of C2H 2 on the Cu/Pt(111) bimetallic surfaces - Details

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Abstract：

We　applied　periodic　density-functional　theory　to　investigate　the　adsorption　of　C2H2　on　the　Cu/Pt　bimetallic　and　monometallic　surfaces,　including　Cu-Pt-Pt　and　Pt-Cu-Pt　representing　the　monolayer　Cu　on　the　Pt　surface　and　subsurface　Cu　in　the　Pt　surface,　respectively.　For　the　Pt(111)　and　Pt-Cu-Pt　surfaces,　C2H2　is　preferentially　a　3-fold　＂parallel-bridge＂　configuration,　and　a　＂μ-bridge＂　structure　exists　above　the　Cu(111)　and　Cu-Pt-Pt　surfaces.　The　adsorption　energy　of　C2H2　on　these　surfaces　decreases　in　the　order　Pt(111)　>　Cu-Pt-Pt　>　Pt-Cu-Pt　>　Cu(111).　The　analysis　of　density　of　states,　charge,　and　vibrational　frequencies　showed　obviously　weakening　of　the　adsorbed　C-C　bond　and　high　sp2　character　on　the　carbon　atom.　Furthermore,　when　the　top-layer　compositions　are　equal,　the　nearer　the　EF　d-band　center　is,　the　larger　the　C2H2　adsorption　energy　will　be.　Copyright　©　2008　Chinese　Journal　of　Structural　Chemistry.

Keyword：

Acetylene; Adsorption; Bimetallic surface; Density functional theory

Community：

[ 1 ] [Li, Y.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
[ 2 ] [Li, Y.]Fujian Provincial Key Laboratory of Photocatalysis-state Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, China
[ 3 ] [Xing, Y.-Y.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
[ 4 ] [Liu, R.-R.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
[ 5 ] [Hu, J.-M.]Fuzhou Command Academy, Chinese People's Armed Police Force, Fuzhou 350002, China
[ 6 ] [Zhang, Y.-F.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
[ 7 ] [Zhang, Y.-F.]Fujian Provincial Key Laboratory of Photocatalysis-state Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, China
[ 8 ] [Chen, W.-K.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
[ 9 ] [Chen, W.-K.]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 350116, China

Email：

liy99@fzu.edu.cn

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Source ：

Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 2013

Issue： 8

Volume： 32

Page： 1211-1221

0 . 4 7 7

JCR@2013

5 . 9 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

JCR Journal Grade：4

CAS Journal Grade：4

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ESI Highly Cited Papers on the List： 0 Unfold All

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