Computational investigation of hydrogen storage capacity of boron nitride nanocages by newly developed PM7 method

Abstract

Employing the newly developed PM7 method,we have computationally investigated endohedral hydrogen storage capacities of boron-nitride based nanocages, BmNm (m = 12, 24, 36, 48 and 96). The calculation results revealed that the smallest two boron-nitride nanocages, B12N12 and B24N24, (their gravimetric density of hydrogen storages are 1.35 and 3.05 wt. %) are not suitable for hydrogen doping due to their rather small endohedral cavities. B36N36, whose hydrogen storage density is 4.96 wt. %, may not be very efficient although it has better storage capacity than the smallest two. On the other hand, the gravimetric densities of hydrogen storage inside the B48N48 and B96N96 nanocages are predicted to be 6.6 and 10.6 wt. %, respectively. This high weight percentage of hydrogen storage indicates that B48N48 and B96N96 can be considered as promising hydrogen storage materials. © 2015, Chemical Publishing Co. All rights reserved