Irradiation-enhanced hydrogen storage in vacancy-engineered carbon and boron nitride nanocones: A coupled DFT and PHITS analysis

Hydrogen storage performance in nanostructured materials is governed not only by adsorption energetics but also by local energy dissipation and particle matter interactions. In this study, a coupled density functional theory (DFT) and PHITS 3.35 particle transport approach are employed to investigate hydrogen adsorption in vacancy-engineered carbon nanocones (CNCs) and boron nitride nanocones (BNNCs) with different disclination angles. PHITS-based simulations reveal that BNNCs exhibit significantly higher maximum deposited energy densities, reaching up to 3.92 keV μm −3 , accompanied by local temperature rises of approximately 74 K, compared with CNC counterparts. These effects are strongly correlated with enhanced adsorption energies obtained from DFT calculations, where the B 40 N 49 H 89 –V1–M 1 B configuration at a 300° disclination angle exhibits the strongest hydrogen adsorption (−8.14 eV). In contrast, CNCs show moderate energy localization and adsorption strengths, with C 89 H 89 –V1 at 300° yielding an adsorption energy of −6.36 eV. The combined PHITS–DFT analysis demonstrates that curvature-induced energy localization, vacancy type, and heteroatomic composition jointly control surface reactivity, electronic structure modulation, and hydrogen storage efficiency. This integrated framework provides a predictive route for designing advanced hydrogen storage nanomaterials.