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.
Al-Khateeb et al. (Tue,) studied this question.