Metal-decorated BCN nanocages for efficient hydrogen storage: A computational analysis

We investigate the hydrogen storage potential of metal-decorated Boron-Carbon-Nitrogen(BCN) nanocages using density functional theory (DFT) calculations. The synthesis of BCN nanocage has already been reported in the literature. The unique combination of boron, carbon, and nitrogen imparts distinct functionalities to the BCN structure. Decoration with 4Be, 4Li, and 2Ti preserves its integrity. Ti atoms show the strongest binding affinity to the BCN nanocage. The 4Be, 4Li, and 2Ti decorated structures adsorb 4,16, and 8H 2 molecules, respectively, with gravimetric H 2 uptake capacities of 2.8, 10.6, and 4.5 wt%. While Be and Ti decorated BCN exhibit adsorption energies favorable for reversible hydrogen storage, Li decoration leads to physisorption. The metal-decorated BCN nanocages exhibit enhanced binding affinity due to charge redistribution, orbital hybridization, and the formation of localized adsorption sites introduced by the metal dopants. Among the studied systems, the Ti-decorated BCN nanocage emerges as the most promising candidate for reversible hydrogen storage. • 4Be, 4Li and 2Ti decorated BCN nanocages are considered for hydrogen storage. • 4Be/4Li/2Ti decoration enhances H 2 uptake and H 2 interaction with BCN nanocage. • Ti binds more strongly to BCN nanocage compared to Be and Li. • Ti-decorated BCN shows ideal H 2 uptake and reversible H 2 adsorption behaviour.