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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.
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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
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 2
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