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author:

Li Yi (Li Yi.) [1] (Scholars:李奕) | Xing Yuan-Yuan (Xing Yuan-Yuan.) [2] | Liu Rong-Rong (Liu Rong-Rong.) [3] | Hu Jian-Ming (Hu Jian-Ming.) [4] | Zhang Yong-Fan (Zhang Yong-Fan.) [5] (Scholars:章永凡) | Chen Wen-Kai (Chen Wen-Kai.) [6] (Scholars:陈文凯)

Indexed by:

SCIE CSCD

Abstract:

We applied periodic density-functional theory to investigate the adsorption of C2H2 on the Cu/Pt bimetallic and monometallic surfaces, including Cu-Pt-Pt and Pt-Cu-Pt representing the monolayer Cu on the Pt surface and subsurface Cu in the Pt surface, respectively. For the Pt(111) and Pt-Cu-Pt surfaces, C2H2 is preferentially a 3-fold "parallel-bridge" configuration, and a "mu-bridge" structure exists above the Cu(111) and Cu-Pt-Pt surfaces. The adsorption energy of C2H2 on these surfaces decreases in the order Pt(111) > Cu-Pt-Pt > Pt-Cu-Pt > Cu(111). The analysis of density of states, charge, and vibrational frequencies showed obviously weakening of the adsorbed C-C bond and high sp(2) character on the carbon atom. Furthermore, when the top-layer compositions are equal, the hearer the E-F d-band center is, the larger the C2H2 adsorption energy will be.

Keyword:

acetylene adsorption bimetallic surface density functional theory

Community:

  • [ 1 ] [Li Yi]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 2 ] [Xing Yuan-Yuan]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 3 ] [Liu Rong-Rong]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 4 ] [Zhang Yong-Fan]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 5 ] [Chen Wen-Kai]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 6 ] [Li Yi]Fuzhou Univ, Fujian Prov Key Lab Photocatalysis, State Key Lab Breeding Base, Fuzhou 350002, Peoples R China
  • [ 7 ] [Zhang Yong-Fan]Fuzhou Univ, Fujian Prov Key Lab Photocatalysis, State Key Lab Breeding Base, Fuzhou 350002, Peoples R China
  • [ 8 ] [Chen Wen-Kai]Fuzhou Univ, Fujian Prov Key Lab Photocatalysis, State Key Lab Breeding Base, Fuzhou 350002, Peoples R China
  • [ 9 ] [Hu Jian-Ming]Chinese Peoples Armed Police Force, Fuzhou Command Acad, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 李奕

    [Li Yi]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China

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Related Keywords:

Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2013

Issue: 8

Volume: 32

Page: 1211-1221

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: 4

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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