Abstract
Potassium borohydrides [KBH4] is an attractive candidate for on-board storage because it contains high densities of hydrogen by weight and volume. Using a set of recently developed theoretical first-principles methods, we predict hydrogen storage reactions in the K-M(Li, Na, Ca)-B-H system. Hydrogen release from KBH4 is predicted to proceed via intermediate K2B12H12 phase. In the present study, we predict two new hydrogen storage reactions that are some of the most attractive among the presently known ones. They are predicted to have thermodynamics for hydrogen release within the target window for on-board storage being actively considered for hydrogen storage applications.
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