Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations.
Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations.
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DOI：
10.1007/s40820-018-0188-2
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发表时间：
2018
影响因子：
26.6
通讯作者：
Cen K
中科院分区：
文献类型：
--
作者：
Bo Z;Li C;Yang H;Ostrikov K;Yan J;Cen K
双电层电容器（EDLC）是一种先进的电化学储能器件，由于其优异的性能而引起了人们的极大兴趣。合理优化电极-电解质相互作用对提高器件的实际应用性能至关重要。分子动力学（MD）模拟可以为电极的优化设计和电容性能的改善提供理论指导，例如，能量密度和功率密度。在这里，我们讨论了最近的MD模拟研究的能量存储性能的电极材料含有多孔纳米结构。储能特性与电极结构有关，包括电极几何形状和电极修饰。改变电极几何形状，即，孔径和表面形貌可影响EDL电容。我们批判性地研究了不同类型的电极修饰，例如改变碳原子的排列，掺杂杂原子和缺陷，这可以改变量子电容。功率密度的提高可以通过增强离子动力学和缩短离子路径来实现。合理控制电极形貌，减少离子扩散路径，改善离子动力学。调整表面属性（例如，电极和离子之间的亲和力）可以影响离子堆积现象。我们的关键分析有助于提高能量和功率密度的EDLC调制相应的电极结构和表面性能。
Electric double-layer capacitors (EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode–electrolyte interactions is of vital importance to enhance device performance for practical applications. Molecular dynamics (MD) simulations could provide theoretical guidelines for the optimal design of electrodes and the improvement of capacitive performances, e.g., energy density and power density. Here we discuss recent MD simulation studies on energy storage performance of electrode materials containing porous to nanostructures. The energy storage properties are related to the electrode structures, including electrode geometry and electrode modifications. Altering electrode geometry, i.e., pore size and surface topography, can influence EDL capacitance. We critically examine different types of electrode modifications, such as altering the arrangement of carbon atoms, doping heteroatoms and defects, which can change the quantum capacitance. The enhancement of power density can be achieved by the intensified ion dynamics and shortened ion pathway. Rational control of the electrode morphology helps improve the ion dynamics by decreasing the ion diffusion pathway. Tuning the surface properties (e.g., the affinity between the electrode and the ions) can affect the ion-packing phenomena. Our critical analysis helps enhance the energy and power densities of EDLCs by modulating the corresponding electrode structures and surface properties.
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影响因子：
3.3
作者：
Forse, Alexander C.;Griffin, John M.;Grey, Clare P.
通讯作者：
Grey, Clare P.
影响因子：
3.7
作者：
Chen, Liangliang;Li, Xin;Zhou, Jiangqi
通讯作者：
Zhou, Jiangqi
限域碳纳米管中离子液体有序微晶的结构证据
影响因子：
3.7
作者：
Dong, Kun;Zhou, Guohui;Lyubartsev, Alexander
通讯作者：
Lyubartsev, Alexander
影响因子：
6.6
作者：
Barisci, JN;Wallace, GG;Baughman, RH
通讯作者：
Baughman, RH
影响因子：
3.7
作者：
DeYoung, Andrew D.;Park, Sang-Won;Kim, Hyung J.
通讯作者：
Kim, Hyung J.