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[期刊论文]

Influence of PtMo structure and composition on the adsorption energies, adsorption site and vibrational frequency of carbon monoxide

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author:

Ji Zhi (Ji Zhi.) [1] | Jalbout, Abraham F. (Jalbout, Abraham F..) [2] | Li Jun-Qian (Li Jun-Qian.) [3]

Indexed by:

SCIE PKU CSCD

Abstract:

Density functional theory periodic slab calculations were carried out for CO adsorption on a series of Mo modified Pt(111) surfaces to provide an insight into the interaction between CO and doped metal surface, an important issue in CO oxidation as well as in promotion and poisoning effects of catalysis. The modification of adsorption properties with respect to those of adsorption on the pure Mo(110) and Pt(111) is described in terms of changes in the adsorption energies, adsorption sites and vibrational properties occurring upon alloying. We believe that the present DFT calculations can provide important information into optimal alloy composition for CO-tolerance, which is not easily obtained by experimental methods.

Keyword:

adsorption bimetallic surfaces carbon monoxide density functional calculations molybdenum platinum

Community:

  • [ 1 ] Univ Nacl Autonoma Mexico, Inst Chem, Mexico City 04510, DF, Mexico
  • [ 2 ] Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China
  • [ 3 ] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fujian 350002, Peoples R China

Reprint 's Address:

  • 吉智

    [Ji Zhi]Univ Nacl Autonoma Mexico, Inst Chem, Mexico City 04510, DF, Mexico

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2007

Issue: 7

Volume: 26

Page: 843-849

0 . 6 9 6

JCR@2007

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count: 0

30 Days PV: 4

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