Decoding the hydrogen storage and functional properties of MgBH₃ (B = Mo and In) via first-principles simulations

Area of Science:

• Materials Science
• Solid-State Chemistry
• Computational Materials Science

Background:

• Hydrogen storage materials are critical for clean energy technologies.
• Developing multifunctional materials with robust mechanical and thermal properties is essential.
• Perovskite hydrides offer a promising class of materials for various applications.

Purpose of the Study:

• To conduct a comprehensive first-principles investigation of MgBH3 (B = Mo, In) properties.
• To evaluate their potential for hydrogen storage, optoelectronic, mechanical, and thermodynamic applications.
• To assess their suitability for energy storage and high-temperature thermal barrier coatings.

Main Methods:

• First-principles calculations using Density Functional Theory (DFT) with the GGA-PBE approximation.
• Analysis of structural stability using formation energies and geometric factors (Goldschmidt, octahedral).
• Evaluation of electronic, optical, mechanical (elastic constants), and thermodynamic properties (Debye temperature, thermal conductivity, Grüneisen parameter).

Main Results:

• Calculated hydrogen storage capacities of 2.45 wt% for MgMoH3 and 2.13 wt% for MgInH3.
• Metallic conductivity confirmed by electronic band structure analysis.
• Mechanical stability demonstrated by elastic constants satisfying Born's criteria, indicating ductility and resistance to microcracking.
• Favorable thermodynamic properties suggest utility as thermal barrier coatings.

Conclusions:

• MgBH3 (B = Mo, In) hydrides are multifunctional materials with moderate hydrogen storage capabilities.
• They exhibit excellent mechanical robustness, thermal stability, and unique optical responses.
• These properties make them suitable for advanced energy storage solutions and high-temperature applications.