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

作者：Paduani C; Rappe Andrew M

来源：International Journal of Hydrogen Energy, 2017, 42(5): 3019-3026.

DOI：10.1016/j.ijhydene.2016.09.124

• DFT
• Light metal hydrides
• Dehydrogenation
• Catalyst

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.

• 出版日期2017-2-2