Thermodynamically tuning LiBH4 by fluorine anion doping for hydrogen storage: A density functional study

The decomposition reaction of LiBH₄ with and without F anion doping was investigated by first-principles calculations. According to the calculation results, doping LiBH₄ with F anion may generate F lattice substitution in both the hydrogenated (LiBH₄) and dehydrogenated (LiH) states of the hydride, and accordingly result in a favorable thermodynamics modification, even to a level suitable for onboard H-storage application. Experimentally evidencing these theoretical predictions may pave a new way to pursue improved hydrogen storage properties of LiBH₄ and other related complex hydrides.