The properties of water at electrified interfaces are of great importance in electrochemistry. We report on a theoretical study of interfaces between liquid water and electrified semi-metallic graphene sheets. From classical molecular dynamics simulations at different constant potentials, we find that the structural and dynamical properties of interfacial water molecules exhibit a non-monotonic change with the applied potential. We show that this surprising behavior can be understood within the extended jump-model of water hydrogen-bond exchanges. The simulated vibrational sum-frequency generation spectra of the water OH stretch are presented, and shown to include contributions from both interfacial and subsequent water layers. Finally, the consequences of adding ions are discussed.<br/>

Structure, dynamics, and vibrational SFG spectroscopy of water at electrified graphene interfaces

2019 Fall National Meeting

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