In fuel cells and lithium–air batteries, graphene or other forms of carbon are used to carry electrons to platinum nanoparticles that are used as a catalyst. However, platinum does not adhere to the graphene surface strongly, causing a decrease in performance during the lifetime of the device. It is an important challenge to find a suitable dopant that effectively enhances the metal–carbon interfacial strength without deteriorating graphene's physical and mechanical properties. In J. Phys.: Condens. Matter 24 225003, first principles calculations based on the spin-polarized density functional theory (DFT) were used to systematically screen several metallic elements in terms of their ability to modify the graphene surface and influence Pt/graphene interface strength.

It was revealed that metals with unfilled d orbitals can increase the Pt/graphene interface strength from 0.009 J/m2 to above 0.5 J/m2. The total Pt/graphene interface strength and, hence, the anchoring effect of the adatom was shown to be controlled by the carbon–metal adatom bond strength. Among all elements, Ir, Os, Ru, Rh and Re were identified as the most effective modifications when sandwiched between Pt and graphene, since these elements were found to distribute their electronic charges evenly between Pt and graphene surfaces.

The systematic study provides a useful procedure for a computational guided materials design. The metallic elements that distribute their electrons evenly between Pt and graphene efficiently act as a bridge to anchor the Pt to graphene without sacrificing electron conductivity. The results can be used not only to design fuel cells and lithium–air batteries with an improved performance and durability, but also in applications where a strong adhesion between Pt and graphene is desired.