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

TL;DR

This paper introduces thermodynamic guidelines to improve the screening and validation of hydrogen storage reactions, demonstrating their effectiveness through reassessment and identification of promising destabilized hydride reactions.

Contribution

The paper presents a novel set of thermodynamic guidelines for evaluating hydrogen storage reactions, enhancing the accuracy of reaction prediction beyond chemical intuition.

Findings

Identified new reactions with high hydrogen densities

Validated the effectiveness of thermodynamic guidelines

Reassessed and confirmed the validity of literature reactions

Abstract

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 new reactions having both favorable thermodynamics and relatively high hydrogen densities (5-9 wt.% H2 & 85-100 g H2 /L), and demonstrates that chemical intuition alone is not sufficient to identify valid reaction pathways.