Thermodynamic guidelines for the prediction of hydrogen storage reactions and their application to destabilized hydride mixtures

We propose a set of thermodynamic guidelines aimed at facilitating more robust screening of hydrogen-storage reactions. The utility of the guidelines is illustrated by reassessing the validity of reactions recently proposed in the literature and through vetting a list of more than 20 candidate reactions based on destabilized LiBH₄ and Ca(BH₄)₂ borohydrides. Our analysis reveals several reactions having both favorable thermodynamics and relatively high hydrogen densities (ranging from 50.3em0exto0.3em0ex90.3em0exwt0.2em0ex% H₂ and 850.3em0exto0.3em0ex1000.3em0exg H₂∕l), and it demonstrates that chemical intuition alone is not sufficient to identify valid reaction pathways.