Anchoring platinum on graphene using metallic adatoms

To anchor Pt on the graphene surface 25 different metallic adatoms were individually inserted into Pt(111)/graphene interface and the work of separation required to break the interface between Pt-adatom and C-adatom bonds were computed using first principles calculations. With the exception of Al, Zn and Au, all metals increased the strength of the Pt/graphene interface, while many transition metals with unfilled d orbitals, such as Sc, Ti, V, Cr, Co, Ni, Zr, Nb, Mo, Ru, Rh, Ta, W, Re, Os, Ir, could increase the Pt/graphene interface strength from 0.009 J/m$^{2}$ to above 0.5 J/m$^{2}$. The Pt-adatom bond had metallic character and its strength was proportional to the amount of charge transferred from the adatom to the Pt. The strength of carbon-adatom bond was proportional to the ratio of charge transferred to the carbon over charge transferred to the platinum from the adatom. As this ratio was $>$1.0 for Ir, Os, Ru, Rh and Re and these emerged as the most promising adatoms for anchoring Pt on graphene.