Density functional theory studies on the adsorption of CO2 on different CaO surfaces - Details

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Abstract：

Carbon　dioxide　adsorbed　on　different　kinds　of　CaO　surfaces　has　been　investigated　with　the　help　of　the　first　principle　density　functional　theory　plane　wave　calculations.　Various　possible　configurations　have　been　considered　and　the　calculated　results　showed　that　CO2　was　strongly　adsorbed　by　C　atom　bonded　with　the　CaO　(001)　and　(110)　surfaces　with　adsorption　energies　of　1.38　and　3.22　eV,　respectively.　The　adsorption　of　CO2　molecule　on　defect　surfaces　is　complicated　compared　with　that　on　the　pristine　surfaces.　The　adsorption　energy　of　CO2　absorbed　on　the　CaO(110)　surface　is　larger　than　that　of　CaO(001)　surface　when　the　type　of　defect　surface　is　the　same.　Copyright　©　2013　Editorial　Board　of　Chinese　Journal　Of　Structurnal　Chemistry.

Keyword：

CaO surface; Carbon dioxide; DFT; Surface defects

Community：

[ 1 ] [Zhang, Y.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
[ 2 ] [Hu, J.-M.]Fuzhou Command Academy, Chinese People's Armed Police Force, Fuzhou 350002, China
[ 3 ] [Cao, Q.-Z.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
[ 4 ] [Qiu, M.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
[ 5 ] [Li, Y.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
[ 6 ] [Li, Y.]Fujian Provincial Key Laboratory of Photocatalysis, State Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, China
[ 7 ] [Huang, X.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
[ 8 ] [Zhang, Y.-F.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China

Reprint 's Address：

张莹
[Zhang, Y.]-F.; College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China

Email：

zhangyf@fzu.edu.cn

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Source ：

Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 2013

Issue： 11

Volume： 32

Page： 1715-1723

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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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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化学学院本学院/部未明确归属的数据

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