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author:

Wei He-Zhuan (Wei He-Zhuan.) [1] | Wang Xiao-Xia (Wang Xiao-Xia.) [2] | Li Lei (Li Lei.) [3] | Gong Zhi-Hua (Gong Zhi-Hua.) [4] | Zhang Yong-Fan (Zhang Yong-Fan.) [5] (Scholars:章永凡) | Jia Gui-Xiao (Jia Gui-Xiao.) [6]

Indexed by:

Scopus SCIE 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.

Keyword:

electronic structure gas sensitivity graphene metal loading vacancy

Community:

  • [ 1 ] [Wei He-Zhuan]Inner Mongolia Univ Sci & Technol, Sch Mat & Met, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 2 ] [Wang Xiao-Xia]Inner Mongolia Univ Sci & Technol, Sch Mat & Met, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 3 ] [Li Lei]Inner Mongolia Univ Sci & Technol, Sch Mat & Met, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 4 ] [Gong Zhi-Hua]Inner Mongolia Univ Sci & Technol, Sch Mat & Met, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 5 ] [Jia Gui-Xiao]Inner Mongolia Univ Sci & Technol, Sch Mat & Met, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 6 ] [Zhang Yong-Fan]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China

Reprint 's Address:

  • [Jia Gui-Xiao]Inner Mongolia Univ Sci & Technol, Sch Mat & Met, Baotou 014010, Inner Mongolia, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

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 Discipline: CHEMISTRY;

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: 0

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