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Author:

Chen, Xin (Chen, Xin.) | Sun, Shaorui (Sun, Shaorui.) (Scholars:孙少瑞) | Li, Fan (Li, Fan.) (Scholars:李钒) | Wang, Xiayan (Wang, Xiayan.) | Xia, Dingguo (Xia, Dingguo.)

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Scopus SCIE PubMed

Abstract:

By means of density functional theory, the adsorption properties of O-2 molecule on both isolated and N-graphene supported gold clusters have been studied. The N-graphene is modeled by a C65NH22 cluster of finite size. The results indicate that the catalytic activity and the O-2 adsorption energies of odd-numbered Au clusters are larger than those of adjacent even-numbered ones. The O-2 molecule is in favor of bonding to the bridge sites of odd-numbered Au clusters, whereas for odd-numbered ones, the end-on adsorption mode is favored. The perpendicular adsorption orientation on N-graphene is preferred than the parallel one for Au-2, Au-3 and Au-4 clusters, while for Au-5, Au-6 and Au-7, the parallel ones are favored. When O-2 is adsorbed on N-graphene supported Au clusters, the adsorption energies are largely increased compared with those on gas-phase ones. The increased adsorption energies would significantly facilitate the electron transfer from Au d-orbital to pi* orbital of O-2, which would further weakening the O-O bond and therefore enhancing the catalytic activity. The carbon atoms on N-graphene could anchor the clusters, which could make them more difficult to structural distortion, therefore enhance their stability.

Keyword:

oxygen adsorption graphene density functional theory gold cluster

Author Community:

  • [ 1 ] [Chen, Xin]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Sun, Shaorui]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Li, Fan]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing 100124, Peoples R China
  • [ 4 ] [Wang, Xiayan]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing 100124, Peoples R China
  • [ 5 ] [Xia, Dingguo]Peking Univ, Coll Engn, Beijing 100871, Peoples R China

Reprint Author's Address:

  • 夏定国

    [Xia, Dingguo]Peking Univ, Coll Engn, Beijing 100871, Peoples R China

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Source :

MOLECULES

ISSN: 1420-3049

Year: 2013

Issue: 3

Volume: 18

Page: 3279-3291

4 . 6 0 0

JCR@2022

ESI Discipline: CHEMISTRY;

JCR Journal Grade:3

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 16

SCOPUS Cited Count: 17

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 4

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