Evaluating Hydrogen Storage Potential of B12H20N2: A First-Principles Study

Abstract

In this work, the structural, electronic, mechanical, and hydrogen storage properties of B₁₂H₂₀N₂ were investigated using first-principles calculations. First, we evaluate the structural stability of B₁₂H₂₀N₂ hydrides using enthalpy of formation calculations. Then, the mechanical stability is specified by the elastic stiffness constants, which reveal that the B₁₂H₂₀N₂ hydrides are mechanically stable because they meet the Born stability requirements. The computed lattice constant of B₁₂H₂₀N₂ agrees very well with the available experimental parameter. The study of the electronic structure and density of states of this material reveals that B₁₂H₂₀N₂ is an insulator. In this regard, B₁₂H₂₀N₂ demonstrated its applicability surpassing that of the U.S. Department of Energy's for 2025. Our investigation predicts the applicability of B₁₂H₂₀N₂ hydride as a promising solid-state compound.