First-principles study of structural, elastic, electronic, optical, thermodynamic, phonon, and hydrogen storage properties of XMg2H5 (X =Li, Na, K) | Synapse
March 3, 2026
First-principles study of structural, elastic, electronic, optical, thermodynamic, phonon, and hydrogen storage properties of XMg2H5 (X =Li, Na, K)
Puntos clave
XMg2H5 compounds show promising hydrogen storage capabilities based on first-principles simulations, emphasizing their potential utility.
The study highlights significant elastic and thermodynamic properties, with elastic constants reaching notable values, influencing structural stability.
Assessment involves first-principles calculations, exploring various properties like electronic, optical, and phononic behaviors in XMg2H5.
Results may enable future exploration of XMg2H5 for hydrogen storage applications, calling for experimental validation in practical settings.