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author:

Zeng Qingsong (Zeng Qingsong.) [1] | Chen Wenkai (Chen Wenkai.) [2] (Scholars:陈文凯) | Dai Wenxin (Dai Wenxin.) [3] (Scholars:戴文新) | Li Yi (Li Yi.) [4] (Scholars:李奕) | Ding Kaining (Ding Kaining.) [5] (Scholars:丁开宁)

Indexed by:

SCIE PKU CSCD

Abstract:

The possible models Of Co2B2 and Co2B2Pt alloy clusters supported on TiO2 surface were studied by the density functional theory. The geometrical optimized results indicated that Co2B2 and Co2B2Pt alloy clusters preferred to be bound on the top of the two 0 atoms of TiO2 with two Co atoms. By analyzing the partial density of states for Co2B2 and Co2B2Pt alloy clusters, it was shown that the bonding interaction between partial Co and B is enhanced in the Co2B2 system. For the Co2B2Pt system, the bonding interaction between Pt and B is also enhanced. In these systems, new molecular orbitals have formed after Co2B2Pt alloy clusters were supported on TiO2 surface. Comparing the results of CO and O-2 adsorption on PtCo2B2/TiO2 and Co2B2/TiO2 surfaces, it was concluded that the promotion of CO and O-2 adsorption on the Co2B2 is due to the Pt atoms onto the cluster.

Keyword:

adsorption amorphous alloy carbon monoxide density functional theory oxygen titania

Community:

  • [ 1 ] [Zeng Qingsong]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 2 ] [Chen Wenkai]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 3 ] [Li Yi]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 4 ] [Ding Kaining]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 5 ] [Dai Wenxin]Fuzhou Univ, Coll Chem & Engn, Res Inst Photocatalysis, Fuzhou 350002, Fujian, Peoples R China

Reprint 's Address:

  • 曾庆松

    [Zeng Qingsong]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China

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Source :

CHINESE JOURNAL OF CATALYSIS

ISSN: 0253-9837

CN: 21-1601/O6

Year: 2009

Issue: 12

Volume: 30

Page: 1209-1214

0 . 7 8 6

JCR@2009

1 5 . 7 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:3

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count: 1

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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