Publication: Anchoring Pt on graphene using metallic adatoms: A first principles investigation
All || By Area || By Year| Title | Anchoring Pt on graphene using metallic adatoms: A first principles investigation | Authors/Editors* | F.G. Sen, Y. Qi, A.T. Alpas |
|---|---|
| Where published* | Journal of Physics Condensed Matter |
| How published* | Journal |
| Year* | 2012 |
| Volume | 24 |
| Number | |
| Pages | 225003 |
| Publisher | |
| Keywords | |
| Link | http://iopscience.iop.org/0953-8984/24/22/225003/article |
| Abstract |
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 of 0.009 J mâ2), when the adatom was placed between the Pt(111) and the graphene. It was shown that the strength of the Ptâadatom bond, which had a metallic character, increased with the amount of charge transferred from the adatom to the Pt. The carbonâadatom bond, on the other hand, had a mixed ionic and covalent character and was weaker than the Ptâadatom bond for each of the 25 elements considered. Consequently, the total Pt(111)/graphene interface strength and, hence, the anchoring effect of the adatom were controlled by the carbonâadatom bond strength. Metals with unfilled d orbitals increased the Pt/graphene interface strength to above 0.5 J mâ2. The carbonâadatom bond strength was proportional to the ratio between the charge transferred from the adatom to the graphene (ÎZC) and the charge transferred to the Pt surface (ÎZPt); i.e., the ÎZC/ÎZPt ratio defined the ability of an adatom to anchor Pt to graphene. For Ir, Os, Ru, Rh and Re, ÎZC/ÎZPt > 1.0, making these elements the most effective adatoms for anchoring Pt to graphene. |
Back to page 3 of list