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- W1990891738 abstract "Water monomer adsorption on graphene is 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 100 meV. 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, we show how dispersion-corrected density functional theory, which we show gives a satisfactory description of this adsorption system, predicts that water undergoes ultra-fast diffusion on graphene at low temperatures." @default.
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- W1990891738 date "2011-07-01" @default.
- W1990891738 modified "2023-10-12" @default.
- W1990891738 title "Adsorption and diffusion of water on graphene from first principles" @default.
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- W1990891738 doi "https://doi.org/10.1103/physrevb.84.033402" @default.
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