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

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.