Modulating Water Slip Using Atomic-Scale Defects: Friction on Realistic Hexagonal Boron Nitride Surfaces

A Seal and AG Rajan, NANO LETTERS, 21, 8008-8016 (2021).

DOI: 10.1021/acs.nanolett.1c02208

Atomic-scale defects are ubiquitous in nanomaterials, yet their role in modulating fluid flow is inadequately understood. Hexagonal boron nitride (hBN) is an important two-dimensional material with applications in desalination and osmotic power. Although pristine hBN offers higher friction to the flow of water than graphene, we show here that certain defects can enhance water slippage on hBN. Using classical molecular dynamics simulations assisted by quantum-mechanical density functional theory, we compute the friction coefficient of water on hBN containing various vacancies (B, N, BN, B2N, and B3N) and the Stone-Wales defect. By investigating two defect concentrations, we obtain friction coefficients ranging from 0.4 to 2.6 times that of pristine hBN, leading to a maximum water slip length of 18.1 nm on hBN with a N vacancy or a Stone-Wales defect. Our work informs the use of defects to tune water flow and reveals defective hBN as an alternative high-slip surface to graphene.

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