Doha Shtaiwi

First-principles investigation of YXMnH6 (X = Hg, Zn) complex hydrides: structural, electronic, optical, mechanical, and thermodynamic insights for H2 storage efficiency

This paper explores the structural, electronic, mechanical, optical, and thermodynamic characteristics of complex hydrides YXMnH 6 (X = Hg, Zn) to be used in hydrogen storage. The investigation is carried out through first principles calculations. Both compounds are dynamically and thermally stable, as indicated by...