Ion Interactions across Graphene in Electrolyte Aqueous Solutions
Ion Interactions across Graphene in Electrolyte Aqueous Solutions
复制标题
电解质水溶液中石墨烯之间的离子相互作用
DOI：
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发表时间：
2019
影响因子：
3.7
通讯作者：
M. Otyepka
中科院分区：
文献类型：
--
作者：
M. Pykal;M. Langer;Barbora Blahová Prudilová;P. Banáš;M. Otyepka
石墨烯的界面行为涉及许多技术过程和应用，从储能到传感和纳米流体。靠近石墨烯界面的离子的组织和水分子的结构化，其代表原子级薄的表面，显著影响电解质中的界面物理化学性质以及超级电容器的比电容。此外，离子在最终薄的材料的一侧上的吸附可能在很大程度上影响另外的电荷载流子在相对侧上的吸附，从而影响整体超级电容器性能。然而，这些现象迄今尚未得到充分理解。在这项研究中，全原子的经典分子动力学（MD）模拟进行了明确包括极化，这是必不可少的准确描述电解质在界面上的含碳同素异形体系统。我们采用了各向同性极化模型，使用经典的Drude osc…
The interfacial behavior of graphene is involved in a number of technological processes and applications, ranging from energy storage to sensing and nanofluidics. The organization of ions and structuring of water molecules close to a graphene interface, which represents an atomically thin surface, substantially affect the interfacial physicochemical properties in electrolytes as well as the specific capacitance of supercapacitors. Moreover, adsorption of ions on one side of the ultimately thin material may largely impact the adsorption of additional charge carriers on the opposite side and thus influence the overall supercapacitor performance. However, these phenomena are so far not fully understood. In this study, all-atomic classical molecular dynamics (MD) simulations were conducted with explicitly included polarization, which is essential for accurate description of electrolytes at interfaces in systems containing carbon allotropes. We employed an isotropic polarization model using classical Drude osc...
影响因子：
5.5
作者：
Yu, Haibo;Whitfield, Troy W.;Harder, Edward;Lamoureux, Guillaume;Vorobyov, Igor;Anisimov, Victor M.;MacKerell, Alexander D., Jr.;Roux, Benoit
通讯作者：
Roux, Benoit
影响因子：
41.2
作者：
Schedin, F.;Geim, A. K.;Novoselov, K. S.
通讯作者：
Novoselov, K. S.