Issue 30, 2018

Water wettability of graphene: interplay between the interfacial water structure and the electronic structure

Abstract

Wetting phenomena are ubiquitous and impact a wide range of applications. Simulations so far have largely relied on classical potentials. Here, we report the development of an approach that combines density-functional theory (DFT)-based calculations with classical wetting theory that allows practical but sufficiently accurate determination of the water contact angle (WCA). As a benchmark, we apply the approach to the graphene and graphite surfaces that recently received considerable attention. The results agree with and elucidate the experimental data. For metal-supported graphene where electronic interactions play a major role, we demonstrate that doping of graphene by the metal substrate significantly alters the wettability. In addition to theory, we report new experimental measurements of the WCA and the force of adhesion that corroborate the theoretical results. We demonstrate a correlation between the force of adhesion and WCA, and the use of the atomic force microscope (AFM) technique as an alternative measure for wettability at the nanoscale. The present work not only provides a detailed understanding of the wettability of graphene, including the role of electrons, but also sets the stage for studying the wettability alteration mechanism when sufficiently accurate force fields may not be available.

Graphical abstract: Water wettability of graphene: interplay between the interfacial water structure and the electronic structure

Article information

Article type
Paper
Submitted
24 Apr 2018
Accepted
28 Apr 2018
First published
08 Mai 2018
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2018,8, 16918-16926

Water wettability of graphene: interplay between the interfacial water structure and the electronic structure

J. Liu, C. Lai, Y. Zhang, M. Chiesa and S. T. Pantelides, RSC Adv., 2018, 8, 16918 DOI: 10.1039/C8RA03509A

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