Adsorption and diffusion of water on graphene from first principles

Autor(en)

Jie Ma, Angelos Michaelides, Dario Alfe, Laurids Schimka, Georg Kresse, Enge Wang

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Chinese Academy of Sciences (CAS), University College London, Peking University

Journal

Physical Review B

Band

84

Anzahl der Seiten

4

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.84.033402

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/5548ad8c-1e57-45db-9b81-117d729bc790