First-Principles Study of Titanium-Doped B Cluster for High Capacity Hydrogen Storage.

The geometrical structure, stability, electronic properties, and hydrogen storage capabilities of a titanium-doped B cluster was calculated using density functional theory computations. The results show that the TiB 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 H molecule can dissociate on the TIB cluster surface to form a hydride cluster. The Ti atom within the TiB cluster demonstrates an impressive capacity to adsorb up to five H molecules, achieving a peak hydrogen storage mass fraction of 7.5%. It is worth noting that the average adsorption energy of H 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 H molecules onto the TiB cluster. Our research results show that the TiB cluster has potential for hydrogen storage applications under near-ambient conditions.