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author:

Zhang Ying (Zhang Ying.) [1] | Hu Jian-Ming (Hu Jian-Ming.) [2] | Cao Quan-Zhen (Cao Quan-Zhen.) [3] | Qiu Mei (Qiu Mei.) [4] | Li Yi (Li Yi.) [5] (Scholars:李奕) | Huang Xin (Huang Xin.) [6] | Zhang Yong-Fan (Zhang Yong-Fan.) [7] (Scholars:章永凡)

Indexed by:

SCIE CSCD

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.

Keyword:

CaO surface carbon dioxide DFT surface defects

Community:

  • [ 1 ] [Zhang Ying]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 2 ] [Cao Quan-Zhen]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 3 ] [Qiu Mei]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 4 ] [Li Yi]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 5 ] [Huang Xin]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 6 ] [Zhang Yong-Fan]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 7 ] [Hu Jian-Ming]Chinese Peoples Armed Police Force, Fuzhou Command Acad, Fuzhou 350002, Peoples R China
  • [ 8 ] [Li Yi]Fuzhou Univ, Fujian Prov Key Lab Photocatalysis, State Key Lab Breeding Base, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 章永凡

    [Zhang Yong-Fan]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

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

Cited Count:

WoS CC Cited Count: 14

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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