Exploring hydrogen storage capabilities of boron nitride nanoring through density functional theory

Abstract

AbstractThis study presents Density Functional Theory (DFT) investigation into the hydrogen storage capabilities of B6N6 nanoring. Utilizing the ωB97XD functional and def2TZVP basis set, this research explores the geometric, energetic, and electronic properties of the B6N6 nanoring, highlighting its potential as an efficient material for hydrogen storage. In‐depth analyses of the HOMO‐LUMO electronic density, Natural Bond Orbital (NBO) charge, Non‐Covalent Interactions (NCI), and Density of States (DOS) are conducted to understand the electronic structure changes during hydrogen adsorption. Furthermore, the desorption temperatures of hydrogen from the B6N6 nanoring, as calculated through the Van't Hoff equation, fall within a range considerably higher than the critical point of hydrogen. This finding indicates the practical feasibility of the B6N6 nanoring in hydrogen storage applications. Notably, the hydrogen storage capacity, measured in terms of gravimetric density, shows a significant increase with the addition of hydrogen molecules, reaching a maximum of 9.77% for 8H2 adsorbed on B6N6. Overall, this study underscores the B6N6 nanoring as a promising candidate for addressing the current challenges in hydrogen storage, particularly in terms of capacity, stability, and operational temperature.