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.
Original language | English |
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Article number | 033402 |
Number of pages | 4 |
Journal | Physical Review B |
Volume | 84 |
Issue number | 3 |
DOIs | |
Publication status | Published - 2011 |
Austrian Fields of Science 2012
- 103018 Materials physics