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author:

Yin, W. (Yin, W..) [1] | Lin, H. (Lin, H..) [2] | Zhang, Y. (Zhang, Y..) [3] | Huang, X. (Huang, X..) [4] | Chen, W. (Chen, W..) [5]

Indexed by:

Scopus 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, W.]Department of Chemistry, Fuzhou University, Fuzhou 350116, Fujian, China
  • [ 2 ] [Lin, H.]Fujian Provincial Key Laboratory of Photocatalysis, State Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, Fujian, China
  • [ 3 ] [Zhang, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350116, Fujian, China
  • [ 4 ] [Huang, X.]Department of Chemistry, Fuzhou University, Fuzhou 350116, Fujian, China
  • [ 5 ] [Chen, W.]Department of Chemistry, Fuzhou University, Fuzhou 350116, Fujian, China
  • [ 6 ] [Chen, W.]Fujian Provincial Key Laboratory of Photocatalysis, State Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, Fujian, China

Reprint 's Address:

  • [Chen, W.]Department of Chemistry, Fuzhou University, Fuzhou 350116, Fujian, 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

JCR Journal Grade:2

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 9

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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