Abstract
We study thestructures, stability and hydrogen adsorption capacity of Titanium decorated small boron clusters B8 based on the DFT calculations with van der Waals correction. Titanium atoms can be well attached to B8 with appropriate binding energy. The average hydrogen adsorption energy of Ti2B8·(2–6)H2 is in the range of 0.247–0.358 eV/H2. And the maximal gravimetric hydrogen storage density of Ti2B8·6H2 is 6.17 wt%.
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