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Issue 18, 2018
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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.

Graphical abstract: 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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Publication details

The article was received on 01 Mar 2018, accepted on 20 Apr 2018 and first published on 20 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP01351A
Citation: Phys. Chem. Chem. Phys., 2018,20, 12979-12985
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    Structure and dynamics of water at water–graphene and water–hexagonal boron-nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy

    T. Ohto, H. Tada and Y. Nagata, Phys. Chem. Chem. Phys., 2018, 20, 12979
    DOI: 10.1039/C8CP01351A

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