Solvent-Driven Na Storage in SnS₂ Anodes: Atomistic Simulation-Guided Strategies for Reversible Reactions, Solid...

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Tin disulfide (SnS2) shows potential for sodium-ion batteries due to its layered structure and intercalation-conversion-alloying (ICA) reactions.
• Practical applications are limited by suboptimal reaction pathways and solid electrolyte interphase (SEI) formation.

Purpose of the Study:

• To investigate the role of electrolyte solvents in tailoring SnS2 anode performance for sodium-ion batteries.
• To enhance reversible ICA reactions and minimize SEI formation through strategic solvent selection.

Main Methods:

• Machine-learning-based thermodynamics for predicting reaction thermodynamics.
• Artificial-neural-network-assisted molecular dynamics for simulating ion transport and interface behavior.
• Density functional theory (DFT) for detailed electronic structure calculations.

Main Results:

• Specific solvents were identified to effectively guide SnS2 phase transitions and reaction pathways.
• Solvent selection significantly reduced detrimental solid electrolyte interphase (SEI) formation.
• Transformed micro-sized SnS2 into 3D porous nanostructures with minimal SEI.
• Achieved high reversible capacity of 1100 mAh g-1 (97% of theoretical) at 0.5 C in Na-SnS2 half-cells.

Conclusions:

• Electrolyte solvent choice is critical for enabling reversible ICA reactions and morphological control in SnS2 anodes.
• This approach overcomes SEI formation limitations, setting new benchmarks for sodium-ion battery anode performance.
• Highlights the importance of solvent engineering in advanced energy storage systems.