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author:

Yin Wei (Yin Wei.) [1] | Lin Huaxiang (Lin Huaxiang.) [2] (Scholars:林华香) | Zhang Yongfan (Zhang Yongfan.) [3] (Scholars:章永凡) | Huang Xin (Huang Xin.) [4] | Chen Wenkai (Chen Wenkai.) [5] (Scholars:陈文凯)

Indexed by:

Scopus SCIE PKU CSCD

Abstract:

The binding strength of coinage metal (IB group) single and double atoms clusters on perfect or N-doped graphene has been studied with the periodic slab model using generalized gradient approximation (GGA). The calculated results indicated that N-doped graphene showed metallic electron properties rather than semimetallic ones of perfect graphene. Physical or weak chemical adsorption was got on perfect or graphite N-doped graphene with the binding energy around 0.5 eV. Chemical adsorption happened on pyridine N-doped graphene and pyrrole N-doped graphene with binding energy above 1 eV. Pyrrole N-doped graphene was less stable than graphite N-doped graphene or pyridine N-doped graphene. When adsorbates interacted with pyrrole N-doped graphene, it carried out the transition from pyrrole N-doped graphene to pyridine N-doped graphene, and the most stable adsorption structure based on pyridine N-doped graphene was obtained finally. The analysis of Mulliken population indicated that metal single atoms had positive charge while double atom clusters had negative charge after adsorbing on pyridine N-doped graphene. The density of states and orbital analysis demonstrated that Cu atom bonded with three atoms with dangling bonds while Au atom bonded with two of them in pyridine N-doped graphene.

Keyword:

adsorption coinage metal density functional theory graphene N-doping

Community:

  • [ 1 ] [Yin Wei]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 2 ] [Zhang Yongfan]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 3 ] [Huang Xin]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 4 ] [Chen Wenkai]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 5 ] [Lin Huaxiang]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Fuzhou 350002, Fujian, Peoples R China
  • [ 6 ] [Chen Wenkai]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Fuzhou 350002, Fujian, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen Wenkai]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China

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Source :

CHINESE JOURNAL OF CATALYSIS

ISSN: 0253-9837

CN: 21-1601/O6

Year: 2012

Issue: 9

Volume: 33

Page: 1578-1585

1 . 3 0 4

JCR@2012

1 5 . 7 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:2

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 9

SCOPUS Cited Count: 9

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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