Abstract
We report an investigation on the adsorption of small gas molecules (O2, CO,NO2 andNH3) on pristine and various transition metal embedded graphene samples using afirst-principles approach based on density-functional theory (DFT). The most stableadsorption geometry, energy, charge transfer, and magnetic moment of these moleculeson graphene embedded with different transition metal elements are thoroughlydiscussed. Our calculations found that embedded transition metal elements ingeneral can significantly enhance the interactions between gas molecules andgraphene, and for applications of graphene-based catalysis, Ti and Au may bethe best choices among all transition metal elements. We also expect a detailedanalysis of the electronic structures and magnetic properties of these systems toshed light on future applications of graphene-based gas sensing and spintronics.
Published Version
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