Water monomer adsorption on graphene was examined with state-of-the-art electronic structure approaches. The adsorption energy determinations on this system from quantum Monte Carlo and the random-phase approximation yield small values of <100meV. These benchmarks provide a deeper understanding of the reactivity of graphene that may underpin the development of improved more approximate methods enabling the accurate treatment of more complex processes at wet-carbon interfaces. As an example, it was shown how dispersion-corrected density functional theory, which gave a satisfactory description of this adsorption system, predicted that water underwent ultra-fast diffusion on graphene at low temperatures.

Adsorption and Diffusion of Water on Graphene from First Principles. J.Ma, A.Michaelides, D.Alfè, L.Schimka, G.Kresse, E.Wang: Physical Review B, 2011, 84[3], 033402