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

► Direct MO-MD has been applied to the evaporation processes of H2O in edge region of graphene. ► A large system composed of 29 water molecules and a graphene sheet was used as a model system. ► At low temperature around 300 K, the water molecules were dissociated as water clusters. ► At high temperature (500 K), the isolated water molecule was also found as dissociation product.