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Issue 46, 2016
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A ReaxFF force field for sodium intrusion in graphitic cathodes

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Abstract

Sodium intercalation and adsorption on graphitic carbon plays an important role in cathode wear during aluminium electrolysis and is relevant for sodium ion battery (NIB) applications. We present a parameter set for the ReaxFF formalism trained to describe sodium interactions with graphitic carbon. The force field developed reproduce the training data with reasonable accuracy and displays qualitatively adequate predictive power. The force field is applied in hybrid grand canonical Monte Carlo-molecular dynamics (GC-MC/MD) simulations of model systems representative of sodium intrusion in graphitic carbon cathodes used in aluminium electrolysis.

Graphical abstract: A ReaxFF force field for sodium intrusion in graphitic cathodes

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Supplementary files

Article information


Submitted
03 Oct 2016
Accepted
01 Nov 2016
First published
02 Nov 2016

Phys. Chem. Chem. Phys., 2016,18, 31431-31440
Article type
Paper

A ReaxFF force field for sodium intrusion in graphitic cathodes

E. Hjertenæs, A. Q. Nguyen and H. Koch, Phys. Chem. Chem. Phys., 2016, 18, 31431
DOI: 10.1039/C6CP06774C

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