Title

Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors

Document Type

Article

Publication Title

ChemSusChem

Publication Date

6-22-2018

Abstract

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.

Volume

11

Issue

12

First Page

1927

Last Page

1932

DOI

10.1002/cssc.201800323

ISSN

18645631

E-ISSN

1864564X

PubMed ID

29722479

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