Long Time Scale Molecular Dynamics Simulation of Magnesium Hydride Dehydrogenation Enabled by Machine Learning Interatomic Potentials.

Magnesium hydride (MgH) is a promising material for solid-state hydrogen storage due to its high gravimetric hydrogen capacity as well as the abundance and low cost of magnesium. The material's limiting factor is the high dehydrogenation temperature (over 300 °C) and sluggish (de)hydrogenation kinetics when no catalyst is present, making it impractical for onboard applications. Catalysts and physical restructuring (e.