First-principles computational discovery of materials for hydrogen storage

V. Ozolins*, A. R. Akbarzadeh, H. Gunaydin, K. Michel, C. Wolverton, H. Majzoub

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

19 Scopus citations


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 H2 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.

Original languageEnglish (US)
Article number012076
JournalJournal of Physics: Conference Series
Issue number1
StatePublished - 2009

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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