Anchoring platinum on graphene using metallic adatoms: A first principles investigation

F. G. Sen, Y. Qi, A. T. Alpas

Research output: Research - peer-reviewArticle

  • 11 Citations

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 0.009Jm 2), when the adatom was placed between the Pt(111) and the graphene. It was shown that the strength of the Ptadatom bond, which had a metallic character, increased with the amount of charge transferred from the adatom to the Pt. The carbonadatom bond, on the other hand, had a mixed ionic and covalent character and was weaker than the Ptadatom 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 carbonadatom bond strength. Metals with unfilled d orbitals increased the Pt/graphene interface strength to above 0.5Jm 2. The carbonadatom bond strength was proportional to the ratio between the charge transferred from the adatom to the graphene (ΔZ C) and the charge transferred to the Pt surface (ΔZ Pt); i.e., the ΔZ C/ΔZ Pt ratio defined the ability of an adatom to anchor Pt to graphene. For Ir, Os, Ru, Rh and Re, ΔZ C/ΔZ Pt>1.0, making these elements the most effective adatoms for anchoring Pt to graphene.

LanguageEnglish (US)
Article number225003
JournalJournal of Physics Condensed Matter
Volume24
Issue number22
DOIs
StatePublished - Jun 6 2012
Externally publishedYes

Profile

Adatoms
Graphite
Platinum
Graphene
adatoms
graphene
platinum
Anchors
Density functional theory
Metals
density functional theory
orbitals
metals

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)

Cite this

Anchoring platinum on graphene using metallic adatoms : A first principles investigation. / Sen, F. G.; Qi, Y.; Alpas, A. T.

In: Journal of Physics Condensed Matter, Vol. 24, No. 22, 225003, 06.06.2012.

Research output: Research - peer-reviewArticle

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