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author:

Qiu Mei (Qiu Mei.) [1] | Tao Hui-Lin (Tao Hui-Lin.) [2] | Li Yi (Li Yi.) [3] (Scholars:李毅) | Huang Xin (Huang Xin.) [4] | Zhang Yong-Fan (Zhang Yong-Fan.) [5] (Scholars:章永凡)

Indexed by:

Scopus SCIE CSCD

Abstract:

Periodic density functional theory calculations have been carried out to investigate the effect of TM atom supported on different Cu surfaces towards the activation for CO2 molecules. The most stable configuration of CO2 on various TM/Cu (TM = Fe, Co, Ni, Cu) surfaces is determined and the results show that the cobalt is potentially excellent admetal to enhance the chemisorption of CO2 on copper surfaces among the late 3d-metals. To deep understand the adsorption property, the bond characteristics of the adsorption bonds are carefully examined by the crystal orbital Hamilton population technique and charge density difference analysis. The result reveals that the interaction between the CO2 molecule and TM/Cu surface primarily derive from the TM-C bond. Moreover, the defined adsorption bond strength (I) between CO2 and substrate could be a descriptor for TM-supported surface.

Keyword:

carbon dioxide chemisorption DFT transition metal surfaces

Community:

  • [ 1 ] [Qiu Mei]Jiangxi Agr Univ, Coll Sci, Nanchang 330045, Jiangxi, Peoples R China
  • [ 2 ] [Tao Hui-Lin]Fuzhou Univ, Coll Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 3 ] [Li Yi]Fuzhou Univ, Coll Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 4 ] [Huang Xin]Fuzhou Univ, Coll Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 5 ] [Zhang Yong-Fan]Fuzhou Univ, Coll Chem, Fuzhou 350116, Fujian, Peoples R China

Reprint 's Address:

  • [Qiu Mei]Jiangxi Agr Univ, Coll Sci, Nanchang 330045, Jiangxi, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2018

Issue: 5

Volume: 37

Page: 665-678

0 . 6 9 5

JCR@2018

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:209

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 1

SCOPUS Cited Count: 1

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

Online/Total:177/10000350
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