Work

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

Year: 2026

Type: article

Abstract: 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 B40N49H89–V1–M1B 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 C89H89–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.

Source: Journal of Radiation Research and Applied Sciences

DOI: 10.1016/j.jrras.2026.102370

Authors: M.A. Al-Khateeb, A.A. EL-Barbary

Institutions: Taiz University, Jazan University

Language: English

Topic: Hydrogen Storage and Materials

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: gold

Estimated APC paid: $1,400