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<p>Titanium-decorated silicon carbide nanocones (Ti–SiCNCs) offer enhanced hydrogen storage capabilities due to their tunable curvature and electronic properties. Here, we investigate eight Ti–SiCNC models (60<sup>0</sup>-300<sup>0</sup> disclination angles) using Density Functional Theory (DFT) calculations and PHITS (<i>Particle and Heavy Ion Transport code System (PHITS)</i>) Monte Carlo simulations. Sequential full hydrogen adsorption energies, charge transfer, dipole moments, and energy gaps were computed alongside irradiation parameters, including deposited energy, particle flux, irradiation rate, and temperature rise under a 10&#xa0;keV proton beam. The results indicate that curvature significantly enhances hydrogen adsorption (ΔE<sub>ads</sub> up to -6.87&#xa0;eV), induces stronger polarization (dipole up to 26.2 D), and maintains thermal stability under irradiation (ΔT ≤ 101&#xa0;K). Furthermore, direct correlations between electronic properties and irradiation response were identified, providing a quantitative map linking adsorption energy, dipole moment, and deposited energy. Collectively, these findings suggest that Ti–SiCNCs can be engineered for optimized hydrogen storage under external electric fields and irradiation, offering a pathway for next-generation nanostructured energy materials.</p>

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Synergistic effects of curvature and external electric fields on hydrogen storage in Ti-decorated SiC nanocones: a multiscale DFT–PHITS investigation

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  • 发表日期：

    2026年5月14日

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  • M. A. Al-Khateeb

摘要

Titanium-decorated silicon carbide nanocones (Ti–SiCNCs) offer enhanced hydrogen storage capabilities due to their tunable curvature and electronic properties. Here, we investigate eight Ti–SiCNC models (600-3000 disclination angles) using Density Functional Theory (DFT) calculations and PHITS (Particle and Heavy Ion Transport code System (PHITS)) Monte Carlo simulations. Sequential full hydrogen adsorption energies, charge transfer, dipole moments, and energy gaps were computed alongside irradiation parameters, including deposited energy, particle flux, irradiation rate, and temperature rise under a 10 keV proton beam. The results indicate that curvature significantly enhances hydrogen adsorption (ΔEads up to -6.87 eV), induces stronger polarization (dipole up to 26.2 D), and maintains thermal stability under irradiation (ΔT ≤ 101 K). Furthermore, direct correlations between electronic properties and irradiation response were identified, providing a quantitative map linking adsorption energy, dipole moment, and deposited energy. Collectively, these findings suggest that Ti–SiCNCs can be engineered for optimized hydrogen storage under external electric fields and irradiation, offering a pathway for next-generation nanostructured energy materials.