Discovery of novel hydrogen storage materials: An atomic scale computational approach

C. Wolverton*, Donald J. Siegel, A. R. Akbarzadeh, V. Ozoli

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

106 Scopus citations


Practical hydrogen storage for mobile applications requires materials that exhibit high hydrogen densities, low decomposition temperatures, and fast kinetics for absorption and desorption. Unfortunately, no reversible materials are currently known that possess all of these attributes. Here we present an overview of our recent efforts aimed at developing a first-principles computational approach to the discovery of novel hydrogen storage materials. Such an approach requires several key capabilities to be effective: (i) accurate prediction of decomposition thermodynamics, (ii) prediction of crystal structures for unknown hydrides, and (iii) prediction of preferred decomposition pathways. We present examples that illustrate each of these three capabilities: (i) prediction of hydriding enthalpies and free energies across a wide range of hydride materials, (ii) prediction of low energy crystal structures for complex hydrides (such as Ca(AlH4)2 CaAlH5, and Li2NH), and (iii) predicted decomposition pathways for Li 4BN3H10 and destabilized systems based on combinations of LiBH4, Ca(BH4)2 and metal hydrides. For the destabilized systems, we propose a set of thermodynamic guidelines to help identify thermodynamically viable reactions. These capabilities have led to the prediction of several novel high density hydrogen storage materials and reactions.

Original languageEnglish (US)
Article number064228
JournalJournal of Physics Condensed Matter
Issue number6
StatePublished - Feb 13 2008

ASJC Scopus subject areas

  • Condensed Matter Physics
  • General Materials Science


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