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/adsorption-and-diffusion-of-water-on-graphene-from-first-principles(5548ad8c-1e57-45db-9b81-117d729bc790).html