Exploring structural, electronic, mechanical, and hydrogen storage properties of Mg 3 ZH 8 (Z = Fe, Co): a density functional theory study

Key Points

• The aim is to investigate the properties of Mg 3 ZH 8 with various metal substitutions for hydrogen storage applications.
• Density functional theory used to analyze structural, electronic, and mechanical properties.
• Exploration of magnesium compounds with Fe and Co substitutions.
• Identified key mechanical and structural properties relevant for hydrogen storage.
• Highlighted electronic properties that could enhance hydrogen storage capabilities.