Ion Adsorption at the Graphene/Electrolyte Interface
Ion Adsorption at the Graphene/Electrolyte Interface
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DOI：
10.1021/jz200765z
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发表时间：
2011-07-21
影响因子：
5.7
通讯作者：
Loh, Kian Ping
中科院分区：
文献类型：
--
作者：
Cole, Daniel J.;Ang, Priscilla K.;Loh, Kian Ping
通过采用极化力场的经典分子动力学模拟研究了石墨烯/水界面以及氧化石墨烯/水界面上的离子（Na(+)、OH(-)、H(3)O(+) 和 Cl(-)）的偏析。水合氢离子和氢氧根离子对疏水性石墨烯/水界面表现出很强的亲和力。通过考虑两个离子的两亲性质以及表面感应电势梯度与离子的永久偶极子和感应偶极子之间的有利相互作用，可以合理地解释这种行为。氧化石墨烯表面上的可电离基团能够与原始石墨烯表面排斥的钠离子强烈相互作用。
The segregation of ions (Na(+), OH(-), H(3)O(+), and Cl(-)) at the graphene/water interface, as well as at the graphene oxide/water interface, is investigated by classical molecular dynamics simulations employing polarizable force fields. Hydronium and hydroxide ions show a strong affinity for the hydrophobic graphene/water interface. This behavior is rationalized by consideration of both the amphiphilic nature of the two ions and the favorable interactions between the surface-induced electrical potential gradient and the permanent and induced dipoles of the ions. Ionizable groups on the graphene oxide surface are able to interact strongly with sodium ions that are repelled from the pristine graphene surface.