Interaction of water, methanol and benzene molecules with hydrophilic centres at a partially oxidised model graphite surface

Abstract

Abstract Adsorption of water, methanol and benzene at carboxyl groups at the edge of the graphene sheets at the side face of graphite microcrystallites is studied. The adsorption enthalpies of the studied substances are determined using quantum chemical calculations. The adsorption of water molecules is shown to result in the formation of dimers at the adsorption centre, while only single methanol or benzene molecules are adsorbed. The formation of water molecule clusters on a hydrophilic centre at the surface of graphite and other adsorbents is shown to be a characteristic feature of water adsorption.