Prediction the thermodynamics reaction associated with NaK(BH4)2 and detection metastable paths from first principles calculation

The double cation borohydrides NaK(BH4)2 has a total H2 content of 8.8 wt.% and has suggested as a potential candidate for hydrogen storage applications. The four decomposition reaction paths associated with NaK(BH4)2 are predicted to reaction thermodynamics for hydrogen release within the temperature range of 21–126 °C. However, a critical drawback with first-principles is that the predicted reaction mechanism might not be the most stable reaction path. The aim of this study is to provide an answer to this problem by examining possible metastable paths for four reactant mixtures whose reaction mechanisms were previously predicted using first principles thermodynamics calculations.