Molecular simulation of electric double-layer capacitors based on carbon nanotube forests.
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.
Yang
Lu
L
Los Alamos National Laboratory, Los Alamos, New Mexico, New Mexico 87545, USA.
Fishbine
Brian H
BH
Migliori
Albert
A
Pratt
Lawrence R
LR