Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study

Abstract

Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption position and orientation of these molecules on the graphene surface is determined and the adsorption energies are calculated. Molecular doping, i.e. charge transfer between the molecules and the graphene surface, is discussed in light of the density of states and the molecular orbitals of the adsorbates. The efficiency of doping of the different molecules is determined and the influence of their magnetic moment is discussed.

arXiv comment6 pages, 6 figures

References in corpus (6)

• Electric Field Effect in Atomically Thin Carbon Films
• Two-Dimensional Gas of Massless Dirac Fermions in Graphene
• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• Detection of Individual Gas Molecules Absorbed on Graphene
• Gas molecule adsorption in carbon nanotubes and nanotube bundles
• Molecular Doping of Graphene

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