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Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

Brandenburg, JG; Zen, A; Fitzner, M; Ramberger, B; Kresse, G; Tsatsoulis, T; Grüneis, A; ... Alfè, D; + view all (2019) Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods. The Journal of Physical Chemistry Letters , 10 (3) pp. 358-368. 10.1021/acs.jpclett.8b03679. Green open access

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Abstract

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.

Type: Article
Title: Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jpclett.8b03679
Publisher version: https://doi.org/10.1021/acs.jpclett.8b03679
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/10068627
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