Evaluating Hydrogen Storage Potential of <scp>B₁₂H₂₀N₂</scp>: A First‐Principles Study

ABSTRACT In this work, the structural, electronic, mechanical, and hydrogen storage properties of B 12 H 20 N 2 were investigated using first‐principles calculations. First, we evaluate the structural stability of B 12 H 20 N 2 hydrides using enthalpy of formation calculations. Then, the mechanical stability is specified by the elastic stiffness constants, which reveal that the B 12 H 20 N 2 hydrides are mechanically stable because they meet the Born stability requirements. The computed lattice constant of B 12 H 20 N 2 agrees very well with the available experimental parameter. The study of the electronic structure and density of states of this material reveals that B 12 H 20 N 2 is an insulator. In this regard, B 12 H 20 N 2 demonstrated its applicability surpassing that of the U.S. Department of Energy's for 2025. Our investigation predicts the applicability of B 12 H 20 N 2 hydride as a promising solid‐state compound.