Hydrogen storage properties of B 12Sc 4 and B 12Ti 4 clusters

Abstract

The structures and hydrogen storage properties of two stable B 12Sc 4 and B 12Ti 4 clusters have been investigated using ab initio calculations. No metal atom clustering occurs in the clusters. The B 12Sc 4 hosts 12 H 2to achieve 7.25% (mass fraction) hydrogen storage capacity with an average binding energy (ABE) of - 10.4 kJ · mol -1 per H 2, while the B 12Ti 4 can only host 8 H 2(4.78%, mass fraction) with a higher ABE (- 50.2 kJ · mol - 1 per H 2). High hydrogen pressure is needed for B 12Sc 4 to hold 12 H 2, even at 77 K. Electronic structure analysis indicates that the Kubas interaction in the B 12Ti 4-nH 2complex is much stronger than that in the B 12Ti 4-nH 2 complex. © Editorial office of Acta Physico-Chimica Sinica.