A DFT study on the hydrogen desorption from the lithium borohydride and aluminohydride upon the addition of nanostructured carbon catalyzing agent

摘要

Here we study in van der Waals-corrected DFT calculations the dehydrogenation mechanism of the light metal hydrides LiBH4 and LiAlH4 by focusing on the effect of the addition of the carbon fullerene C-60 as catalyzing agent. The results show a rather significant gain in the energy cost for H desorption in the presence of the catalyst, which is substantially even more pronounced when considering boron-doping the fullerene. In the source of this effect is the disturb introduced in the distribution of bonding charge upon the hybridization of states in the interplay cluster-fullerene with a consequent weakening of the hydrogen bonds, leading therein to an enhanced kinetics for the hydrogen release. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.