Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors

被引:5
作者
Muralidharan, Ajay [1 ]
Pratt, Lawrence R. [1 ]
Hoffman, Gary G. [2 ]
Chaudhari, Mangesh I. [3 ]
Rempe, Susan B. [3 ]
机构
[1] Tulane Univ, Dept Chem & Biomol Engn, New Orleans, LA 70118 USA
[2] Elizabethtown Coll, Dept Chem & Biochem, Elizabethtown, PA 17022 USA
[3] Sandia Natl Labs, Ctr Biol & Engn Sci, POB 5800, Albuquerque, NM 87185 USA
关键词
carbon; molecular dynamics; nanotubes; pores; supercapacitors; DOUBLE-LAYER CAPACITORS; PROPYLENE CARBONATE; ETHYLENE CARBONATE; DYNAMICS METHOD; ELECTRODES; INSIGHTS; VOLTAGE; LIQUIDS;
D O I
10.1002/cssc.201800323
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Electrochemical double-layer capacitances of charged carbon nanotube (CNT) forests with tetraethyl ammonium tetrafluoro borate electrolyte in propylene carbonate are studied on the basis of molecular dynamics simulation. Direct molecular simulation of the filling of pore spaces of the forest is feasible even with realistic, small CNT spacings. The numerical solution of the Poisson equation based on the extracted average charge densities then yields a regular experimental dependence on the width of the pore spaces, in contrast to the anomalous pattern observed in experiments on other carbon materials and also in simulations on planar slot-like pores. The capacitances obtained have realistic magnitudes but are insensitive to electric potential differences between the electrodes in this model. This agrees with previous calculations on CNT forest supercapacitors, but not with experiments which have suggested electrochemical doping for these systems. Those phenomena remain for further theory/modeling work.
引用
收藏
页码:1927 / 1932
页数:6
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