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 furnished a satisfactory description of this adsorption system, predicting that water underwent ultra-fast diffusion on graphene at low temperatures.

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