A ReaxFF force field for sodium intrusion in graphitic cathodes

Area of Science:

• Materials Science
• Computational Chemistry

Background:

• Sodium interaction with graphitic carbon is critical for understanding cathode wear in aluminum electrolysis.
• This interaction is also highly relevant for the development of sodium-ion batteries (NIBs).

Purpose of the Study:

• To develop and validate a ReaxFF force field for accurately describing sodium interactions with graphitic carbon.
• To apply this force field in advanced simulations of sodium behavior in relevant material systems.

Main Methods:

• Development of a ReaxFF force field parameter set specifically for sodium-graphitic carbon interactions.
• Validation of the force field against training data for accuracy and predictive capability.
• Utilizing hybrid Grand Canonical Monte Carlo-Molecular Dynamics (GC-MC/MD) simulations.

Main Results:

• The developed ReaxFF force field demonstrates reasonable accuracy in reproducing training data.
• The force field exhibits qualitatively adequate predictive power for sodium-graphitic carbon systems.
• Simulations provide insights into sodium intrusion mechanisms in graphitic carbon cathodes.

Conclusions:

• The validated ReaxFF force field is a valuable tool for studying sodium intercalation and adsorption on graphitic carbon.
• This work contributes to improving cathode materials for both aluminum electrolysis and sodium-ion battery technologies.