Water's properties at electrified interfaces are central in e.g. electrochemistry. We will present several main results of our theoretical study of liquid water/electrified semi-metallic graphene sheet interfaces. We find that the interfacial water molecules' spatial structural and dynamical properties vary non-monotonically with applied potential, and show that this behavior can be directly understood within the extended jump-model of  water hydrogen-bond exchanges. Other topics will include, as time permits, the impact of the addition of ions, simulated water OH stretch vibrational sum frequency generation spectra, and chemical reaction dynamics in the interfacial region.

Water at electrifed graphene interfaces: Structure, dynamics, and spectroscopy

ACS Fall 2021

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