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author:

Wei, H.-Z. (Wei, H.-Z..) [1] | Wang, X.-X. (Wang, X.-X..) [2] | Li, L. (Li, L..) [3] | Gong, Z.-H. (Gong, Z.-H..) [4] | Zhang, Y.-F. (Zhang, Y.-F..) [5] | Jia, G.-X. (Jia, G.-X..) [6]

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Scopus CSCD

Abstract:

In this work, adsorption energies, geometrical and electronic structures for adsorption systems of O 2 at metal-loaded graphene (M-Gra) and metal-loaded defective graphene (M-D-Gra) (M = Ni, Pd, Pt and Al) surfaces are studied using a GGA-PW91 method. Calculated results show that loaded M make the interaction between O 2 and the graphene surface change from physical to chemical adsorptions, band gaps of M-Gra systems after the O 2 adsorption change, and the Ni-loaded Gra has the highest sensitivity to O 2 . For O 2 -M-D-Gra systems, interactions between O 2 and the M-D-Gra surfaces are chemical, similar to the O 2 -M-Gra systems, and loaded Pt and Al have the strongest effect on the sensitivity of D-Gra to O 2 . The M loads at the perfect Gra and D-Gra surfaces make the interactions between O 2 and the surfaces have obvious charge transfer. This work would provide a valuable guidance on the gas sensitivity study of graphene to O 2 . © 2018 Fujian Institute of Research of the Structure of Matter. All rights reserved.

Keyword:

Electronic structure; Gas sensitivity; Graphene; Metal loading; Vacancy

Community:

  • [ 1 ] [Wei, H.-Z.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner Mongolia, 014010, China
  • [ 2 ] [Wang, X.-X.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner Mongolia, 014010, China
  • [ 3 ] [Li, L.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner Mongolia, 014010, China
  • [ 4 ] [Gong, Z.-H.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner Mongolia, 014010, China
  • [ 5 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 6 ] [Jia, G.-X.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner Mongolia, 014010, China

Reprint 's Address:

  • [Jia, G.-X.]School of Materials and Metallurgy, Inner Mongolia University of Science and TechnologyChina

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Source :

Jiegou Huaxue

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2019

Issue: 2

Volume: 38

Page: 187-194

0 . 7 3 7

JCR@2019

5 . 9 0 0

JCR@2023

ESI HC Threshold:184

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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