Abstract
The hydrogen storage capacity of Ti decorated B2C sheet has been investigated by first-principles plane-wave calculation. It is revealed that a single Ti atom adsorbed on the B2C sheet can strongly bind up to four hydrogen molecules. The adsorption energy is in the range of −0.36–−0.82eV/H2, which is suitable for ambient temperature hydrogen storage. Considering the fact that Ti can be loaded on both sides of B2C sheet, corresponding gravimetric storage capacity of Ti/B2C system was also calculated and it can reach to about 7.0wt%, exceeding the minimum requirement of 6.0wt% for applications.
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