Issue 1, 2010

Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte

Abstract

The electric double layer (EDL) structure and capacitance have been studied for atomically flat and nanoporous conductive electrodes with a molten LiCl electrolyte using an electroactive interface molecular dynamics simulation methodology. For the atomically flat electrodes the electrolyte was observed to form a multilayer structure near the electrode described by exponentially decaying sinusoidal oscillations in ion and charge densities perpendicular to the electrode/electrolyte interface. The differential EDL capacitance vs. electrode potential was found to exhibit “U-shaped” behavior while the EDL capacitance exhibited complex dependence on electrode potential including regions of negative capacitance near zero electrode potential. Increased capacitance and an enhanced degree of electrode–electrolyte interface structure were observed with decreasing temperature. For nanoporous electrodes with both slit and cylindrical pore geometries, the electrolyte was observed to form highly structured alternating charged layers within the electrode nanopores. A maximum in the normalized (per unit electrode area) EDL capacitance was found for pore widths that accommodate several charged layers inside the pores. The observed dependence of capacitance on pore size appears to be a compromise between increasing structure/charge imbalance and decreasing ion density with decreasing pore width/diameter.

Graphical abstract: Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte

Additions and corrections

Article information

Article type
Paper
Submitted
26 Aug 2009
Accepted
14 Oct 2009
First published
07 Nov 2009

Phys. Chem. Chem. Phys., 2010,12, 170-182

Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte

J. Vatamanu, O. Borodin and G. D. Smith, Phys. Chem. Chem. Phys., 2010, 12, 170 DOI: 10.1039/B917592J

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