▎ 摘　　要

Density functional theory simulations were carried out to study the binding interaction between hydrated Na+/Cl- and graphene oxide (GO) under electric fields. External electric fields can modify the binding interactions of the hydrated ions with GO. The field-dependent binding energy is mainly controlled by the orbital interaction driven by the field-dependent electron transfer, in which miscellaneous electron-transfer routes in the interfaces between hydrated ions and GO surface were disclosed. The electric field is able to influence the electron-transfer degree for each route, thereby creating various electron acceptor-donor coupling interactions. Furthermore, we preliminarily explored the effect of the electric field on the interlayer structure of bilayer GO with NaCl and water confined inside. Electric fields can enlarge the interlayer spacing through tuning of the hydrated ion-GO interactions. Our simulations present a new understanding of hydrated ion-GO interactions in the presence of an electric field, which is expected to be valuable in the electrical modulation of GO nanomaterials.