Functionalization of single-walled carbon nanotube with borane for hydrogen storage

In this first principles study, we report the high storage capacity exhibited by (5,5) single-walled carbon nanotube functionalized with BH3 for two different coverages. Being light weight and hydrogen rich, BH3 is able to adsorb H2 molecules in the vicinity of carbon nanotube. While BH3 is chemisorbed on the carbon nanotube, H2 are physisorbed on the (CNT+BH3) complex. On half coverage of BH3 molecules, single-walled carbon nanotube can adsorb 6.8 wt% of hydrogen and the wt% is increased to 11.5 for full coverage. In both cases each BH3 can bind up to 4H2 molecules with the binding energy in the range recommended for efficient hydrogen storage medium.