Chalcogen Atom-Doped Graphene and Its Performance in N2 Activation

In this work, we studied dispersion correction, adsorption and substitution of chalcogen dopants (O, S, Se and Te) on the surface of graphene using density functional theory. The results reveal that a single oxygen atom is more preferred for adsorption onto the graphene surface than the other dopants, with an adsorption energy of −0.84 eV. The preference of this dopant is evidenced by a greater charge transfer of 0.34 electrons from the graphene surface to the oxygen. The substitutional doping of oxygen is energetically more favourable than the doping of other atoms. While nitrogen activation is enhanced by the adsorption, the activation is not significant with the doping of chalcogen atoms.