Hydrolysis-Active Mg-Based Alloys

ML-Accelerated Discovery

Interpretable regression machine learning screened 3,327 compounds to identify Mg-based alloys with tunable thermodynamic and electronic properties, experimentally confirmed for significantly enhanced hydrolysis-driven hydrogen production.

Peng, Peng · Fuguo, Liu · Long, Shuai · Cheng, Zhang · Xin, Wan · Tang, Aitao · Yu, Zujian · Pan, Fusheng

International Journal of Hydrogen Energy 2025

Advantages

Screened from 3,327 compounds

XGBoost R²>0.93 for formation energy

XGBoost R²>0.93 for Fermi level

Two quaternary alloys experimentally confirmed with significantly enhanced hydrogen evolution performance