The geometrical structure, stability, electronic properties, and hydrogen storage capabilities of a titanium-doped B₇ cluster was calculated using density functional theory computations. The results show that the TiB₇ cluster is predicted to be stable under near-ambient conditions based on an ab initio molecular dynamic simulation. The transition state analysis found that the H₂ molecule can dissociate on the TIB₇ cluster surface to form a hydride cluster. The Ti atom within the TiB₇ cluster demonstrates an impressive capacity to adsorb up to five H₂ molecules, achieving a peak hydrogen storage mass fraction of 7.5%. It is worth noting that the average adsorption energy of H₂ molecules is 0.27–0.32 eV, which shows that these configurations are suited for reversible hydrogen storage under mild temperature and pressure regimes. In addition, calculations found that both polarization and hybridization mechanisms play pivotal roles in facilitating the adsorption of H₂ molecules onto the TiB₇ cluster. Our research results show that the TiB₇ cluster has potential for hydrogen storage applications under near-ambient conditions.

This study employed first-principles density functional theory (DFT) to systematically investigate the influence of oxygen (–O) functional groups on the structural, magnetic, and electronic properties of Janus MXene CrScC. Nine distinct CrScCO₂ configurations with varying oxygen adsorption sites were examined. All configurations exhibited robust ferromagnetic ordering, with total magnetic moments ranging from 1 to 3 μ_B, predominantly contributed by Cr atoms. Notably, the majority of the configurations exhibited half-metallic behavior, characterized by fully spin-polarized conduction channels and half-metallic gaps spanning 0.23–1.54 eV, with one configuration approaching a spin-gapless semiconductor characterized by a minimal bandgap (<0.1 eV). The ground-state configuration demonstrated strong performance, featuring a 100% spin polarization ratio and a wide half-metallic gap of 0.44 eV, indicating significant potential for spintronic applications. Phonon spectrum calculations confirmed the dynamic stability of the half-metallic ground-state structure, while binding energy analysis highlighted the enhanced stability of the oxygen-functionalized system compared to pristine CrScC. These results demonstrate that –O functional groups play a key role in modulating the magnetism and electronic properties of CrScC, offering versatility for various spintronic device applications.