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author:

Xu, Xiang-lan (Xu, Xiang-lan.) [1] | Chen, Wen-kai (Chen, Wen-kai.) [2] (Scholars:陈文凯) | Sun, Bao-zhen (Sun, Bao-zhen.) [3] | Wang, Xia (Wang, Xia.) [4] | Lu, Chun-hai (Lu, Chun-hai.) [5]

Indexed by:

Scopus SCIE CSCD

Abstract:

The catalytic properties of CuCr2O4 With the cubic normal spinel-type structure were discussed by means of studying CO adsorption oil the CuCr2O4 (100) surface in the framework of density functional theory. The results of geometry optimization show that CO prefers to adsorb at a Cu site with the adsorption energy of 133.2 kJ/mol. The adsorptions at all sites lead to a decrease in C-O stretching frequency, an increase in C-O bond length and a net positive Mulliken charge for the CO molecule. Population analysis indicates that the charges transfer from the CO molecule to substrate. The density of states for CO molecule before and after adsorption are also computed to discuss the bonding mechanism of GO.

Keyword:

adsorption CO CuCr2O4 (100) surface density functional theory

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
  • [ 2 ] China Acad Engn Phys, Mianyang 621900, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen, Wen-kai]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China

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Source :

CHINESE JOURNAL OF CHEMICAL PHYSICS

ISSN: 1674-0068

CN: 34-1295/O6

Year: 2007

Issue: 5

Volume: 20

Page: 557-562

0 . 4 6 9

JCR@2007

1 . 2 0 0

JCR@2023

ESI Discipline: PHYSICS;

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count: 4

SCOPUS Cited Count: 4

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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