What question did this study set out to answer?

The study aims to investigate the structural, hydrogen storage, and functional properties of MgBH3 with different boron substitutions.

June 4, 2026RSC Advances0 citationsOpen Access

Decoding the hydrogen storage and functional properties of MgBH 3 (B = Mo and In) via first-principles simulations

MPMd Shahazan ParvesThe University of Kitakyushu MMMd. Hasan MiaInternational Islamic University Chittagong OAOmar AlsalmiUmm al-Qura University

Key Points

The study aims to investigate the structural, hydrogen storage, and functional properties of MgBH3 with different boron substitutions.
Conducted first-principles simulations
Analyzed structural and functional properties of MgBH3 (B = Mo, In)
Evaluated thermodynamic and optoelectronic characteristics
Identified significant mechanical and thermodynamic properties in MgBH3 materials
Found enhanced hydrogen storage capabilities with specific boron substitutions
Revealed promising optoelectronic traits for practical applications

Abstract

This present study presents a complete first-principles investigation of the structural, hydrogen storage, optoelectronic, mechanical, and thermodynamic properties of MgBH 3 (B = Mo, In).

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