Anchoring platinum on graphene using metallic adatoms: a first principles investigation.

摘要: First principles calculations based on spin-polarized density functional theory were used to identify metallic adatoms that would strengthen the Pt(111)/graphene interface (with a low work of separation 0.009?J?m?2), when adatom was placed between Pt(111) and graphene. It shown strength Pt?adatom bond, which had character, increased with amount charge transferred from Pt. The carbon?adatom other hand, mixed ionic covalent character weaker than bond for each 25 elements considered. Consequently, total and, hence, anchoring effect controlled by strength. Metals unfilled d orbitals Pt/graphene above 0.5?J?m?2. proportional ratio graphene (?ZC) Pt surface (?ZPt); i.e., ?ZC/?ZPt defined ability an anchor For Ir, Os, Ru, Rh Re, ?ZC/?ZPt?>?1.0, making these most effective