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Water dynamics at electrified graphene interfaces: a jump model perspective.

Yiwei Zhang1, Guillaume Stirnemann, James T Hynes

  • 1PASTEUR, Department of Chemistry, École normale supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, France. damien.laage@ens.fr.

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This summary is machine-generated.

Electrode potential significantly alters water molecule reorientation at graphene interfaces. Molecular dynamics simulations reveal this is due to changes in hydrogen-bond exchanges, not dynamical heterogeneity.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Water dynamics at electrified interfaces are crucial for electrochemical applications.
  • Previous studies observed asymmetric water reorientation at graphene interfaces with varying electrode potentials.

Purpose of the Study:

  • To elucidate the molecular mechanisms behind water reorientation dynamics at electrified graphene interfaces.
  • To investigate the role of hydrogen-bond dynamics and potential-induced effects.

Main Methods:

  • Classical molecular dynamics simulations were employed.
  • The extended jump model was used to analyze water dynamics.

Main Results:

  • Water reorientation dynamics exhibit strong potential dependence, slowing at positive potentials and showing acceleration-retardation at negative potentials.
  • Changes in dynamics are quantitatively linked to alterations in water hydrogen-bond jump exchanges.
  • No significant dynamical heterogeneity was observed in the interfacial water layer.

Conclusions:

  • The extended jump model successfully describes potential-dependent water dynamics at electrified graphene.
  • Hydrogen-bond dynamics are the primary drivers of observed interfacial water reorientation behavior.
  • Graphene's weak interaction with water leads to a relatively homogeneous interfacial water layer.