The Journal of Physical Chemistry A, Год журнала: 2025, Номер unknown

Опубликована: Март 26, 2025

Hard carbon (HC) is considered as the most promising anode material for sodium-ion batteries due to its disordered structure, high sodium storage capacity, and low cost. However, within domain of low-voltage plateaus, thermodynamic stability kinetic evolution Na clusters confined microporous structures have remained inadequately characterized. In this work, nucleation mechanisms well are thoroughly investigated by density functional theory (DFT) ab initio molecular dynamics (AIMD) methods based on a well-built HC structure model. A new method construct model applied applying strain achieve contraction skeleton through DFT calculations obtain curved On basis model, we calculated confinement effect closed pore cluster calculations. We find that bent layer leads an elevated electrostatic potential, which makes it easy attract clusters, change in configuration thus affecting electron distribution leading different cohesive energies reversibility clusters. During dynamics, Na+ tends form larger pores while fill walls smaller pores. This work provides theoretical guidance improving plateau capacity initial Coulombic efficiency batteries.

Язык: Английский