Yang Lu, Fishbine Brian H, Migliori Albert, Pratt Lawrence R
Los Alamos National Laboratory, Los Alamos, New Mexico, New Mexico 87545, USA.
J Am Chem Soc. 2009 Sep 2;131(34):12373-6. doi: 10.1021/ja9044554.
Described here are the first simulations of electric double-layer capacitors based on carbon nanotube forests modeled fully at a molecular level. The computations determine single-electrode capacitances in the neighborhood of 80 F/g, in agreement with experimental capacitances of electric double-layer capacitors utilizing carbon nanotube forests or carbide-derived carbons as electrode material. The capacitance increases modestly with the decrease of the pore size through radii greater than 1 nm, which is consistent with recent experiments on carbide-derived carbon electrodes. Because the various factors included in these simulations are precisely defined, these simulation data will help to disentangle distinct physical chemical factors that contribute to the performance of these materials, e.g., pore geometry, variable filling of the pores, pseudocapacitance, and electronic characteristics of the nanotubes.
本文描述了基于完全在分子水平建模的碳纳米管森林的双电层电容器的首次模拟。计算得出单电极电容在80 F/g左右，这与使用碳纳米管森林或碳化物衍生碳作为电极材料的双电层电容器的实验电容一致。通过大于1 nm的半径，随着孔径减小，电容适度增加，这与最近关于碳化物衍生碳电极的实验一致。由于这些模拟中包含的各种因素都有精确的定义，这些模拟数据将有助于理清导致这些材料性能的不同物理化学因素，例如孔几何形状、孔的可变填充、赝电容和纳米管的电子特性。
