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).