A ReaxFF force field for sodium intrusion in graphitic cathodes.
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.
Norwegian University of Science and Technology - NTNU, 7491 Trondheim, Norway. henrik.koch@ntnu.no.
Eirik
E
Hjertenæs
Norwegian University of Science and Technology - NTNU, 7491 Trondheim, Norway. henrik.koch@ntnu.no.
Anh Quynh
AQ
Nguyen
Norwegian University of Science and Technology - NTNU, 7491 Trondheim, Norway. henrik.koch@ntnu.no and Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94304, USA.
Henrik
H
Koch