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.
Imran et al. (Sat,) studied this question.