ENHANCED HYDROGEN STORAGE OF ALKALINE EARTH METAL-DECORATED BN (N = 3–14) NANOCLUSTERS: A DFT STUDY

Abstract

Boron-based nanostructures hold significant promise for revolutionizing hydrogen storage technologies due to their exceptional properties and potential in efficiently accommodating and interacting with hydrogen molecules. In this paper, boron-based Bn (n = 3–14) nanoclusters decorated with alkaline earth metals (AEM = Ca and Be) were investigated for hydrogen storage applications based on density function theory (DFT) calculations. To evaluate H2 adsorption capability, the adsorption energies, frontier molecular orbitals (FMOs), natural bond orbital (NBO), and quantum theory of atoms in molecule (QTAIM) analysis are performed. The primary aim of this research work is to achieve targeted value of 5.5 wt% set by the US Department of Energy (DOE) for the year 2025. The results revealed that B5Ca2, B6Ca2, and B10Ca2 structures have the ability to hold up to 12H2 molecules with gravimetric capacities of 15.20, 14.21, and 8.60 wt%, respectively, when compared to other boron structures decorated with calcium. Similarly, for Be-decorated structure, B3Be2 structure can accommodate 3H2 molecules with gravimetric capacity of 10.59 wt%. The result of this study indicates that AEM-decorated Bn nanoclusters hold great promise as potential materials for hydrogen storage.