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<p>Hydrogen storage in low-dimensional materials requires a balance between adsorption strength, hydrogen mobility, and structural stability under irradiation. In this work, spin-polarized density functional theory combined with PHITS proton-transport simulations was employed to investigate curvature-dependent hydrogen adsorption in Mg<sub>2</sub>In<sub>2</sub>-functionalized Ti- and V-doped SiC nanocones. Adsorption strength increased systematically with curvature, reaching a maximum value of − 8.0&#xa0;eV for the Ti-functionalized 300<sup>0</sup>-disclination structure, accompanied by enhanced charge transfer and dipole polarization. Despite stronger adsorption, moderate dissociation and diffusion barriers were preserved, indicating retained kinetic accessibility for hydrogen transport. Electronic analysis revealed curvature-enhanced dopant–cluster hybridization without loss of the semiconducting character. Under 10&#xa0;keV proton irradiation, all systems exhibited limited displacement damage and moderate thermal response, confirming the intrinsic irradiation tolerance of SiC-based nanocones. Ti-doped configurations showed stronger adsorption–polarization coupling than V analogues. These results demonstrate that curvature engineering combined with multi-metal functionalization provides an effective route for tuning hydrogen adsorption and irradiation resilience in SiC nanostructures. </p>

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Geometry-dependent hydrogen adsorption and irradiation tolerance of Mg2In2- functionalized Ti- and V-Doped SiC nanocones: a first-principles and PHITS simulation study

  • 期刊论文

  • 发表日期：

    2026年6月24日

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  • M. A. Al-Khateeb

摘要

Hydrogen storage in low-dimensional materials requires a balance between adsorption strength, hydrogen mobility, and structural stability under irradiation. In this work, spin-polarized density functional theory combined with PHITS proton-transport simulations was employed to investigate curvature-dependent hydrogen adsorption in Mg2In2-functionalized Ti- and V-doped SiC nanocones. Adsorption strength increased systematically with curvature, reaching a maximum value of − 8.0 eV for the Ti-functionalized 3000-disclination structure, accompanied by enhanced charge transfer and dipole polarization. Despite stronger adsorption, moderate dissociation and diffusion barriers were preserved, indicating retained kinetic accessibility for hydrogen transport. Electronic analysis revealed curvature-enhanced dopant–cluster hybridization without loss of the semiconducting character. Under 10 keV proton irradiation, all systems exhibited limited displacement damage and moderate thermal response, confirming the intrinsic irradiation tolerance of SiC-based nanocones. Ti-doped configurations showed stronger adsorption–polarization coupling than V analogues. These results demonstrate that curvature engineering combined with multi-metal functionalization provides an effective route for tuning hydrogen adsorption and irradiation resilience in SiC nanostructures.