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Abstract <p>This study investigates the structural, electronic, and energetic properties of AlNH<sub>2</sub>BH<sub>3</sub>, ScNH<sub>2</sub>BH<sub>3</sub>, and VNH<sub>2</sub>BH<sub>3</sub> using the first-principles method. It helps determine the lattice parameters and internal configurations of these compounds. The work focuses on the hydrogen removal energies, revealing that AlNH<sub>2</sub>BH<sub>3</sub> and VNH<sub>2</sub>BH<sub>3</sub> exhibit significantly lower hydrogen desorption temperatures compared to LiNH<sub>2</sub>BH<sub>3</sub> and NH<sub>3</sub>BH<sub>3</sub>. The numerical analysis reveals that the binding energies of AlNH<sub>2</sub>BH<sub>3</sub> and VNH<sub>2</sub>BH<sub>3</sub> inherit efficient hydrogen release characteristics, making them potential candidates for hydrogen storage. From computational analysis, it is evident that AlNH<sub>2</sub>BH<sub>3</sub> and VNH<sub>2</sub>BH<sub>3</sub> can perform a transformative role in modern solid-state hydrogen storage technologies.</p>

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Exploring AlNH2BH3, ScNH2BH3, and VNH2BH3: Computational Insights into Hydrogen Storage

  • 期刊论文

  • 发表日期：

    2025年11月1日

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  • Muhammad Imran,
  • Abdul Jalil,
  • Muhammad Ramzan,
  • Syed Wilayat Husain,
  • Saad Nauman,
  • Maryam Habib,
  • Muhammad Omar,
  • Saad Saleem Khan,
  • Stephan Larkin

摘要

Abstract

This study investigates the structural, electronic, and energetic properties of AlNH2BH3, ScNH2BH3, and VNH2BH3 using the first-principles method. It helps determine the lattice parameters and internal configurations of these compounds. The work focuses on the hydrogen removal energies, revealing that AlNH2BH3 and VNH2BH3 exhibit significantly lower hydrogen desorption temperatures compared to LiNH2BH3 and NH3BH3. The numerical analysis reveals that the binding energies of AlNH2BH3 and VNH2BH3 inherit efficient hydrogen release characteristics, making them potential candidates for hydrogen storage. From computational analysis, it is evident that AlNH2BH3 and VNH2BH3 can perform a transformative role in modern solid-state hydrogen storage technologies.