First-principles study on the structural and electronic properties of graphene upon benzene and naphthalene adsorption

Ab initio study of adsorption properties of hazardous organic molecules on graphene: Phenol, phenyl azide, and phenylnitrene

“…Furthermore, we find no bandgap opening as a result of adsorption of benzene on graphene. These observations are in good agreement with previous reports [32,33]. States A and B (C and D) are nearly degenerate at around −2 eV (+3 eV), and they originate from the doubly degenerate HOMO (LUMO) of the benzene molecule.…”

“…For all molecules, AB stacking is slightly more stable than AA stacking, regardless of vdW functionals. The adsorption energies of the AA and AB configurations of benzene are higher than the results (∼0.3 eV) obtained using the local density approximation [32,33]. An experimental study using thermal desorption spectroscopy demonstrated that the desorption kinetics of benzene at submonolayer coverage yields an activation energy of 0.5 ± 0.08 eV [34].…”

Ab Initio Study of Aluminum-Phosphorus Co-doped Graphene

“…The length (C1-C2) and angle bond (C1-C2-C3) obtained for pristine graphene system (G) are 1.41 Å and 120°, respectively. It is consistent with the results reported by other groups using similar calculation methods [32,33]. Fig.…”

Adsorption characteristics of 1,2,4-trichlorobenzene, 2,4,6-trichlorophenol, 2-naphthol and naphthalene on graphene and graphene oxide

“…However, to our knowledge, most of previous adsorption studies about G nanosheets were limited to phenomenon description and/or to their potential application for water cleaning. Questions on the underlying adsorption mechanisms of organic contaminants on G have not been addressed although several theoretical calculation or simulation studies assumed that charge transfer process and p-p interaction were possibly responsible for the adsorption of aromatics to G [15][16][17]. These simulation studies were only limited to G with <204 carbon atoms and 40 hydrogen atoms to simplify the adsorption system and to make the calculation or simulation practical [16].…”