Water dynamics at electrified graphene interfaces: a jump model perspective

Physical Chemistry Chemical Physics : PCCP
Yiwei ZhangDamien Laage

Abstract

The reorientation dynamics of water at electrified graphene interfaces was recently shown [J. Phys. Chem. Lett., 2020, 11, 624-631] to exhibit a surprising and strongly asymmetric behavior: positive electrode potentials slow down interfacial water reorientation, while for increasingly negative potentials water dynamics first accelerates before reaching an extremum and then being retarded for larger potentials. Here we use classical molecular dynamics simulations to determine the molecular mechanisms governing water dynamics at electrified interfaces. We show that changes in water reorientation dynamics with electrode potential arise from the electrified interfaces' impacts on water hydrogen-bond jump exchanges, and can be quantitatively described by the extended jump model. Finally, our simulations indicate that no significant dynamical heterogeneity occurs within the water interfacial layer next to the weakly interacting graphene electrode.

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Citations

Jan 5, 2021·Annual Review of Physical Chemistry·Laura ScalfiBenjamin Rotenberg
May 1, 2021·The Journal of Physical Chemistry Letters·Artem BaskinDavid Prendergast
Apr 30, 2021·The Journal of Physical Chemistry Letters·Jean-François OlivieriDamien Laage
Jun 4, 2021·Nature·Angelo MontenegroAlexander V Benderskii
May 14, 2020·The Journal of Physical Chemistry. B·Rajasekaran Manokaran, K Ganapathy Ayappa
Aug 25, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jean-François OlivieriJames T Hynes

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Methods Mentioned

BETA
NMR

Software Mentioned

LAMMPS

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