Evaporation processes of water molecules from graphene edge: DFT and MD study

The evaporation processes of water molecules adsorbed in the edge region of graphene have been investigated by means of direct MO–MD method. A large system composed of 29 water molecules and a graphene sheet (C96H24) was used as a model system. The edge carbon atom of graphene was terminated by hydrogen atom. The geometry optimization showed that the water molecules interact with the hydrogen atoms in the edge region of graphene. At low temperature (300 K), the water molecules were dissociated as water clusters from the graphene. On the other hand, in addition to the dissociation of water clusters, the isolated water molecule was also found as dissociation product at high temperature (500 K). The mechanism of water evaporation was discussed on the basis of theoretical results.