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

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