Adsorption and diffusion of water on graphene from first principles
- Author(s)
- Jie Ma, Angelos Michaelides, Dario Alfe, Laurids Schimka, Georg Kresse, Enge Wang
- 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.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Chinese Academy of Sciences (CAS), University College London, Peking University
- Journal
- Physical Review B
- Volume
- 84
- No. of pages
- 4
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.84.033402
- Publication date
- 2011
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/5548ad8c-1e57-45db-9b81-117d729bc790