Water adsorption on a titanium-graphene surface with high metal density

Density functional theory and molecular dynamics were used to study the adsorption of a water molecule on a graphene layer modified with titanium at high metal coverage, with the \textit{Ti} atoms located above the centers of the carbon hexagons. Two stable configurations for the titanium-graphene sheet were considered. One with one titanium atom per eight carbon atoms and the other with one \textit{Ti} atom per two $C$ atoms. We found that the water molecule is adsorbed on both configurations, but it is dissociated in two different ways forming $H, O$ and \textit{HO} when the interaction is with the second configuration.