Data-Driven Discovery and First-Principles Design of Novel Cathode Materials for Sodium-Ion Batteries

2026-08-13

Huu Doanh Nguyen

Minh Dang Do

Que Chi Chau

Phi Long Nguyen

Kostya S. Novoselov

Laurent El Ghaoui

Phuong Nam Le Pham *

Viet Bac T. Phung *

DOI：10.1016/j.egyai.2026.100868

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Abstract

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• GenAI framework developed for sodium-ion cathode discovery. • MatterGen generated novel and stable Na–Cr–O cathode structures. • ChemEnv screening improved structural feasibility of AI candidates. • DFT confirmed thermodynamic stability of selected cathodes. • AI-discovered cathodes expand SIB redox and structural design space.

Keywords:

Machine learning

Materials discovery

Sodium-ion batteries, cathode materials

DFT calculations

Data-Driven Discovery and First-Principles Design of Novel Cathode Materials for Sodium-Ion Batteries

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