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An effective model for sodium insertion in hard carbons.

Huy Sy Nguyen1,2, Arnulf Latz1,2,3

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Sodium ion batteries (SIBs) offer a cost-effective alternative to lithium-ion batteries (LIBs). This study develops an effective model for sodium insertion into hard carbons (HCs), improving understanding of SIB anode performance.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Modeling

Background:

  • Sodium ion batteries (SIBs) are explored as a sustainable alternative to lithium-ion batteries (LIBs) due to resource availability and cost.
  • Hard carbons (HCs) are promising anode materials for SIBs, but their sodium insertion mechanisms are complex and material-dependent.
  • Existing theoretical models often overlook specific experimental observations regarding sodium insertion in HCs.

Purpose of the Study:

  • To develop an effective computational model for sodium insertion into hard carbons (HCs) for SIB anodes.
  • To integrate experimental data and the volume expansion phenomenon into the model for accurate prediction of chemical potentials and free energies.
  • To establish a foundation for continuum modeling of intercalation phenomena in HCs.

Main Methods:

  • An effective model treating HC implicitly and simulating sodium (Na) in a confined space.
  • Introduction of multiple intercalation sites with varying energy levels to capture complex Na behavior.
  • Validation of the model against experimental data.

Main Results:

  • The model demonstrates good agreement with experimental findings for sodium insertion in HCs.
  • Clarification of the contribution of various Na insertion sites and site-exchange mechanisms to the open-circuit voltage.
  • Quantification of the impact of different sites on the reversible and irreversible capacity of Na in HCs.

Conclusions:

  • The developed model accurately captures the complex sodium intercalation behavior in hard carbons.
  • The study provides insights into the role of different insertion sites and their dynamics in determining SIB anode performance.
  • This work facilitates more efficient continuum modeling for SIB anode development.