Water adsorption and dynamics on graphene and other 2D materials: computational and experimental advances

Abstract

The interaction of water and surfaces, at molecular level, is of critical importance for understanding processes such as corrosion, friction, catalysis and mass transport. The significant literature on interactions with single crystal metal surfaces should not obscure unknowns in the unique behaviour of ice and the complex relationships between adsorption, diffusion and long-range inter-molecular interactions. Even less is known about the atomic-scale behaviour of water on novel, non-metallic interfaces, in particular on graphene and other 2D materials. In this manuscript, we review recent progress in the characterisation of water adsorption on 2D materials, with a focus on the nano-material graphene and graphitic nanostructures; materials which are of paramount importance for separation technologies, electrochemistry and catalysis, to name a few. The adsorption of water on graphene has also become one of the benchmark systems for modern computational methods, in particular dispersion-corrected density functional theory (DFT). We then review recent experimental and theoretical advances in studying the single-molecular motion of water at surfaces, with a special emphasis on scattering approaches as they allow an unparalleled window of observation to water surface motion, including diffusion, vibration and self-assembly.