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

• DOI: 10.1002/est2.70140
• Publication Date: 2025-03-11T20:56:53Z
• Authors: Saadi Berri; Nafissa Megag; Nadir Bouarissa; Dinesh C. Gupta

ABSTRACTIn 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.