Abstract
The newly found B40 is the first experimentally observed all-boron fullerene and has potential applications in hydrogen storage. Here we investigate the binding ability and hydrogen storage capacity of Ti-decorated B40 fullerene based on DFT calculations. Our results indicate that Ti shows excellent binding capability to B40 compared with other transition metals. The B40 fullerene coated by 6 Ti atoms (Ti6B40) can store up to 34 H2 molecules, corresponding to a maximum gravimetric density of 8.7 wt%. It takes 0.2-0.4 eV/H2 to add one H2 molecule, which assures reversible storage of H2 molecules under ambient conditions. The evaluated reversible storage capacity is 6.1 wt%. Our results demonstrate that the new Ti-decorated B40 fullerene is a promising hydrogen storage material with high capacity.
Highlights
Ti will be stronger than Ni, and the strongest among the chosen metal species
The stable binding of Ti on B40 leads to promising applications of the Ti-decorated B40 fullerene
The geometric and electronic structure of the substrate is little affected by the addition of H2 molecules, which is important for the realization of reversible hydrogen storage
Summary
The Nmax is calculated to be 5 and 5.5 for Ti@hexagon and Ti@heptagon, which demonstrates that the single Ti-decorated B40 can store up to 5 and 6 H2 molecules when Ti atom binds to hexagon and heptagon, respectively. We use average adsorption energy (Eads) to evaluate the adsorption capability of the Ti-decorated B40 fullerene. With all of the Δ E larger than 0.2 eV/H2, our simulations confirm that the maximum adsorption numbers of H2 molecules can reach 5 for Ti@ hexagon and 6 for Ti@heptagon, respectively.
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