First-Principles Study of Titanium-Doped B₇ Cluster for High Capacity Hydrogen Storage.

ABSTRACT: 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

SUBMITTER: Huang H 

PROVIDER: S-EPMC11643889 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature