Water Assistance in Ion Transfer during Charge and Discharge Cycles

作者：Ohba Tomonori^*

来源：Journal of Physical Chemistry C, 2015, 119(27): 15185-15194.

DOI：10.1021/acs.jpcc.5b02631

Knowledge of the dynamic properties of electrolyte solutions during charge and discharge cycles is crucial for understanding and developing electric energy devices. Molecular dynamics simulations of aqueous NaCl solution in nanopores between charged graphene layers were performed to assess the dynamical mechanism of ion transfer. Ions moved to the oppositely charged graphene layer according to the strength of their partial charges. The ion hydration numbers increased during ion transfer, suggesting quick rearrangement of water molecules around the ions to form a hydration shell. The extent of hydrogen bonding also increased during ion transfer. Water molecules participating in ion transfer hydrated the ion and simultaneously maintained hydrogen bonding, supporting a quick ion transfer mechanism during charge and discharge cycles.

• 出版日期2015-7-9