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

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 ini...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2024-12, Vol.29 (23), p.5795
Main Authors: Huang, Haishen, Li, Guoxu, Li, Zhenqiang, Zhou, Tingyan, Li, Ping, Yang, Xiude, Wu, Bo
Format: Article
Language:English
Subjects:
Adsorption
Boron
boron cluster
DFT
Energy
Fossil fuels
Hydrogen
hydrogen storage
Lithium
Nanomaterials
Titanium
titanium doping
transition state
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Summary: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.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules29235795