Abstract
In this study, the structural stability and hydrogen adsorption of Sc@B38 are investigated using density functional theory (DFT). Sc atoms are found to be sufficiently bonded to the B38 without clustering. In 1Sc@B38, each Sc atom can bind up to 6H2 with average adsorption energy of 0.358 eV. 4Sc@B38 systems could effectively absorb 24H2, the corresponding gravimetric density of the complexes is 7.57 wt% with an average adsorption energy of 0.224 eV. The results show that Sc decorated B38 is a kind of potential hydrogen storage material.
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