First-principles computational discovery of materials for hydrogen storage

Hydrogen-fuelled vehicles require a cost-effective, lightweight material with precisely targeted thermodynamics and fast kinetics of hydrogen release. Since none of the conventional metal hydrides satisfy the multitude of requirements for a practical H-2 storage system, recent research efforts have turned to advanced multicomponent systems based on complex hydrides. We show that first-principles density-functional theory (DFT) calculations have become a valuable tool for understanding and predicting novel hydrogen storage materials and understanding the atomic-scale kinetics of hydrogen release. Recent studies have used DFT calculations to (i) predict crystal structures of new solid-state hydrides, (ii) determine phase diagrams and thermodynamically favoured reaction pathways in multinary hydrides, and (iii) study microscopic kinetics of diffusion, phase transformations, and hydrogen release.