Electrically Tunable Electron Transfer and Binding Interaction between Hydrated Ions and Graphene Oxide
Electrically Tunable Electron Transfer and Binding Interaction between Hydrated Ions and Graphene Oxide
复制标题
电可调电子转移以及水合离子与氧化石墨烯之间的结合相互作用
DOI：
10.1021/acs.jpclett.9b02074
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发表时间：
2019-10-03
影响因子：
5.7
通讯作者：
Yang, Xiaoning
中科院分区：
文献类型：
--
作者：
Chen, Luohao;Liu, Shuyan;Yang, Xiaoning
采用密度泛函理论模拟研究了电场作用下水合Na+/Cl-与氧化石墨烯（GO）之间的相互作用.外部电场可以改变水合离子与GO的结合相互作用。场依赖结合能主要受场依赖电子转移驱动的轨道相互作用控制，揭示了水化离子与GO表面界面的各种电子转移途径。电场能够影响每条路线的电子转移程度，从而产生各种电子受体-供体耦合相互作用。此外，我们还初步探讨了电场对含有NaCl和水的双层GO的层间结构的影响。电场可以通过调节水合离子-GO相互作用来扩大层间距。我们的模拟提出了一个新的理解水合离子GO相互作用在电场的存在下，这是有望在GO纳米材料的电调制有价值的。
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.