title: On the mechanism of gas adsorption for pristine, defective and functionalized graphene.
abstract: Defects are no longer deemed an adverse aspect of graphene. Contrarily, they can pave ways of extending the applicability of graphene. Herein, we discuss the effects of three types of defects in graphene including carbon deficiency, adatom (single Fe) dopants and the introduction of functional groups (carbonyl, ether group) on the NO2gas adsorption via density functional theory methods. We have observed that introducing Fe on graphene can enhance the NO2adsorption process. Adsorption energy calculations suggest that the enhancement in NO2adsorption is more profound for Fe-doped mono- and tetra-vacant graphene than that for Fe doped bi- and tri-vacant graphene, which is favourable for NO2gas capture applications. The unsaturated carbons in defected graphene as well as the oxygenated functional groups are very active to attract NO2molecules. However, though the gas binding strength was not as high as the that found in the Fe-doped graphene structure, the relatively low NO2gas adsorption energy is suitable for the practical gas sensors both for gas sensitivity and the sensor recovery rate factor. This theoretical study can potentially be useful for developing adsorption-based applications of graphene.
authors.affiliation: Centre for Sustainable Materials Research and Technology (SMaRT), School of Materials Science and Engineering, University of New South Wales, Sydney, Australia. yi.you@unsw.edu.au r.joshi@unsw.edu.au.
authors.forename: Y
authors.initials: Y
authors.lastname: You
authors.affiliation: Centre for Sustainable Materials Research and Technology (SMaRT), School of Materials Science and Engineering, University of New South Wales, Sydney, Australia. yi.you@unsw.edu.au r.joshi@unsw.edu.au.
authors.forename: J
authors.initials: J
authors.lastname: Deng
authors.affiliation: Integrated Materials Design Centre (IMDC), School of Chemical Engineering, University of New South Wales, Sydney, Australia.
authors.forename: X
authors.initials: X
authors.lastname: Tan
authors.affiliation: Centre for Sustainable Materials Research and Technology (SMaRT), School of Materials Science and Engineering, University of New South Wales, Sydney, Australia. yi.you@unsw.edu.au r.joshi@unsw.edu.au.
authors.forename: N
authors.initials: N
authors.lastname: Gorjizadeh
authors.affiliation: Surface Science Laboratory, Toyota Technological Institute, Nagoya, Japan.
authors.forename: M
authors.initials: M
authors.lastname: Yoshimura
authors.affiliation: Integrated Materials Design Centre (IMDC), School of Chemical Engineering, University of New South Wales, Sydney, Australia.
authors.forename: S C
authors.identifier: http://orcid.org/0000-0002-5679-8205
authors.initials: SC
authors.lastname: Smith
authors.affiliation: Centre for Sustainable Materials Research and Technology (SMaRT), School of Materials Science and Engineering, University of New South Wales, Sydney, Australia. yi.you@unsw.edu.au r.joshi@unsw.edu.au.
authors.forename: V
authors.initials: V
authors.lastname: Sahajwalla
authors.affiliation: Centre for Sustainable Materials Research and Technology (SMaRT), School of Materials Science and Engineering, University of New South Wales, Sydney, Australia. yi.you@unsw.edu.au r.joshi@unsw.edu.au.
authors.forename: R K
authors.identifier: http://orcid.org/0000-0002-7497-9499
authors.initials: RK
authors.lastname: Joshi