Mariam W. Helal

DFT Investigations of Kubas-Type Hydrogen Storage in C₁₉X Heterofullerenes: d-Orbital Preservation Under Substitutional Transition Metal Doping

Hydrogen is a promising clean energy carrier, but safe and efficient solid-state storage remains a major challenge. Here, dispersion-corrected density functional theory (PBE-D3BJ/def2-TZVPD) was employed to investigate C₁₉X heterofullerenes (X = Si, Ge, Ti, V, Ni, and Zr) as hydr...