Structure and dynamics of water at water-graphene and water-hexagonal boron-nitride sheet interfaces revealed by: Ab initio sum-frequency generation spectroscopy

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Abstract

We simulate sum-frequency generation (SFG) spectra of isotopically diluted water at the water-graphene and water-hexagonal boron-nitride (hBN) sheet interfaces, using ab initio molecular dynamics simulations. A sharp 'dangling' O-D peak around ∼2640 cm-1 appearing in both simulated SFG spectra evidences that both graphene and hBN are hydrophobic. The dangling O-D peak is 10 cm-1 red-shifted at the water-hBN interface relative to the peak at the water-graphene interface. This frequency difference gives a stronger O-D⋯N intermolecular interaction between water and hBN than the O-D⋯C interaction between water and graphene. Accordingly, the anisotropy decay of such a dangling O-D group slows down near hBN compared with near graphene, illustrating that the dynamics of the dangling O-D group are also affected by the stronger O-D⋯N interaction than the O-D⋯C interaction. We discuss molecular-level insights into the structure and dynamics of interfacial water in the context of the friction of hBN and graphene.

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Ohto, T., Tada, H., & Nagata, Y. (2018). Structure and dynamics of water at water-graphene and water-hexagonal boron-nitride sheet interfaces revealed by: Ab initio sum-frequency generation spectroscopy. Physical Chemistry Chemical Physics, 20(18), 12979–12985. https://doi.org/10.1039/c8cp01351a

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