Natural Science Foundation of Hubei Province: 2017CFB280
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Ministry of Land and Resources of the People's Republic of China, MLR: KLRM-KF201802
National Natural Science Foundation of China, NSFC: 51674183, 51704212, 51704220
Generically Dependent Continuant
RDF description of Theoretical investigation of the sensing mechanism of the pure graphene and AL,B,N,P doped mono-vacancy graphene-based methane - http://orbis.uaslp.mx/vivo/individual/scopus5676
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Theoretical investigation of the sensing mechanism of the pure graphene and AL,B,N,P doped mono-vacancy graphene-based methane
Adsorption; CH4 gas molecule; Electronic structure; Graphene; Mono-vacancy Adsorption; Aluminum compounds; Density functional theory; Electronic structure; Gas detectors; Molecules; Phosphorus; Adsorption energies; Al doped; Candidate materials; CH4 gas; Sensing mechanism; Theoretical investigations; Graphene
The interaction of CH4 gas molecule on pure graphene and Al, B, N, P doped mono-vacancy graphene by using the density functional theory (DFT) to explore their potential applications as gas sensors. The results demonstrate that the system of Al doped mono-vacancy graphene is the most stable, and Al-doped mono-vacancy graphene performs the largest adsorption energies upon CH4 with the most appreciable effects on the electronic structures. In addition, the adsorption of CH4 can largely enhance the conductivity of these graphene. In summary, we believe that the Al-doped mono-vacancy graphene could be a promising candidate material for the CH4 gas sensors. © 2018