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Water dynamics at electrified graphene interfaces: a jump model perspective

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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.

Graphical abstract: Water dynamics at electrified graphene interfaces: a jump model perspective

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Article information


Submitted
21 Jan 2020
Accepted
25 Feb 2020
First published
26 Feb 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Water dynamics at electrified graphene interfaces: a jump model perspective

Y. Zhang, G. Stirnemann, J. T. Hynes and D. Laage, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP00359J

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