Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
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- Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom; Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, United Kingdom
- University of Vienna, Faculty of Physics and Center for Computational Materials Sciences, Sensengasse 8/12, 1090 Wien, Austria
- Institute for Theoretical Physics, Vienna University of Technology, Wiedner Hauptstrasse 8-10, 1040 Vienna, Austria; Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany
- Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, United Kingdom; Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom; Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II, Monte S. Angelo, I-80126 Napoli, Italy
According to the article, wet carbon interfaces are ubiquitous in the natural world and exhibit anomalous properties, which could be exploited by emerging technologies. However, progress is limited by lack of understanding at the molecular level. Remarkably, even for the most fundamental system (a single water molecule interacting with graphene), there is no consensus on the nature of the interaction. We tackle this by performing an extensive set of complementary state-of-the-art computer simulations on some of the world’s largest supercomputers. From this effort a consensus on the water–graphene interaction strength has been obtained. Our results have significant impact for the physical understanding, as they indicate that the interaction is weaker than predicted previously. They also pave the way for more accurate and reliable studies of liquid water at carbon interfaces.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1565746
- Journal Information:
- Journal of Physical Chemistry Letters, Vol. 10, Issue 3; ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
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