A periodic density functional theory calculation: The structure of isolated copper(I) oxide species on γ-Al 2 O 3 (1 1 0) surface and its adsorption ability toward thiophene and benzene - Details

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Abstract：

A　periodic　density　functional　theory　approach　was　applied　to　explore　the　isolated　copper(I)　species　on　γ-Al　2　O　3　(1　1　0)　surface.　Several　potential　Cu(I)　centers　located　variously　on　the　(1　1　0)　surface　of　γ-alumina　were　modeled　by　attaching　a　Cu　+　cation　and　removing　one　H　+　ions　from　the　surface　hydroxyl　groups.　In　these　structures,　the　copper　is　2-,　or　3-fold　bonded　to　the　hydrated　surface.　The　adsorption　of　thiophene　and　benzene　on　the　structures　was　investigated.　It　was　found　that　the　coordinating　environment　and　energy　varied　when　isolated　Cu　+　located　at　different　surface　vacant　sites,　which　resulted　in　different　reactivity　toward　thiophene　and　benzene.　And　thiophene　could　be　adsorbed　preferentially　on　the　surface　supported　isolated　Cu　species　comparing　to　benzene.　The　main　adsorption　modes　of　thiophene　were　η　1　and　η　2　modes,　and　the　later　was　more　energetically　favorable.　©　2015　Elsevier　B.V.　All　rights　reserved.

Keyword：

Adsorption; Alumina; Benzene; Cuprous; Density functional theory; Thiophene

Community：

[ 1 ] [Ye, M.]National Engineering Research Center of Chemical Fertilizer Catalyst, School of Chemical Engineering, Fuzhou University, Fuzhou,Fujian, 350002, China
[ 2 ] [Zhang, Y.]Institute of Theoretical Chemistry and Molecular Design, School of Chemistry, Fuzhou University, China
[ 3 ] [Li, L.]National Engineering Research Center of Chemical Fertilizer Catalyst, School of Chemical Engineering, Fuzhou University, Fuzhou,Fujian, 350002, China
[ 4 ] [Liu, R.]Institute of Theoretical Chemistry and Molecular Design, School of Chemistry, Fuzhou University, China
[ 5 ] [Qiu, M.]Institute of Theoretical Chemistry and Molecular Design, School of Chemistry, Fuzhou University, China
[ 6 ] [Xu, C.]National Engineering Research Center of Chemical Fertilizer Catalyst, School of Chemical Engineering, Fuzhou University, Fuzhou,Fujian, 350002, China
[ 7 ] [Chen, X.]National Engineering Research Center of Chemical Fertilizer Catalyst, School of Chemical Engineering, Fuzhou University, Fuzhou,Fujian, 350002, China

Reprint 's Address：

[Chen, X.]National Engineering Research Center of Chemical Fertilizer Catalyst, School of Chemical Engineering, Fuzhou UniversityChina

Email：

chenxhfzu@fzu.edu.cn

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Source ：

Applied Surface Science

ISSN： 0169-4332

Year： 2015

Volume： 346

Page： 165-171

3 . 1 5

JCR@2015

6 . 3 0 0

JCR@2023

ESI HC Threshold：335

JCR Journal Grade：1

CAS Journal Grade：2

Cited Count：

WoS CC Cited Count：

SCOPUS Cited Count： 5

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 6

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