Water molecule adsorption on a titanium-graphene system with high metal coverage

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 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 another with one 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 HO when the interaction is with the second configuration. (C) 2008 Elsevier Ltd. All rights reserved.