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

Abstract

Wettability of graphene is characterized from first principles.

Wettability Alteration and Enhanced Oil Recovery Induced by Proximal Adsorption of Na+ , Cl− , Liu1, Wani2, Alhassan3 et al. 2018Phys. Rev. AppliedSelf Cite485270View full textAdd to dashboardCite

“…This method is particularly reliable using classical MD when one can use fairly large droplets. Here we use the work-ofadhesion approach [39][40][41][42][43], which we used successfully to investigate the water wettability of graphene [44] and hexagonal boron nitride [45] monolayers at the electronic structure level. We first give a brief description of the approach.…”

Interaction of 2D materials with liquids: wettability, electrochemical properties, friction, and emerging directions

“…This picture of graphene being inherently hydrophilic and perturbed by its environment is in fact widely reported and is now a benchmark for the accuracy of a proposed WCA measurement or calculation technique, which in the case of graphene on copper, should yield a WCA near 60°that increases with an increasing number of graphene layers (Fig. 1b) 13 . Liu et al offered a broad overview of these works 14 .…”

“…However, rigidly defining graphene or any 2D material as hydrophobic or hydrophilic is not fruitful. While pristine, isolated graphene interacting with isolated pure water molecules may demonstrate intrinsic hydrophilicity 11 , the complex interaction between graphene and its environment, defects, and contamination means that the hydrophilicity of graphene needs to be considered on a case-by-case basis 13 . Indeed, given the extensive ability to enrich the functionality of graphene and other 2D Fig.…”

“…a Dependence of the WCA on the number of carbon layers (as determined by ab initio calculation) 11 . b Calculated and measured WCA as a function of the number of graphene layers (N) on the Cu substrate 13 . c Contact angle data on graphene/Cu for (i) water and (ii) ethylene glycol.…”

“…a Reprinted (adapted) with permission from Wu and Aluru 11 , Copyright (2013) American Chemical Society. b Reproduced with permission from Liu et al 13 , published by The Royal Society of Chemistry. c Reproduced with permission from ACS (Kozbial et al) 19 .…”