Computational search for dehydrogenation pathways and destabilization schemes in complex metal hydrides

Donald J. Siegel*, Chris Wolverton, Vidvuds Ozolins

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution


First-principles modeling is rapidly emerging as a valuable tool in the search for new, high-density hydrides for use in mobile energy storage systems. These methods can be used to supplement experimental characterization techniques, and as a means to rapidly screen for new materials in order to guide subsequent experimental testing. We discuss how these characterization and materials-discovery capabilities have been used to explore the properties of two candidate hydrogen storage materials, Li4BN3H10 and LiBH4. For Li4BN3H10, calorimetry experiments have been unable to definitively determine the thermodynamics of hydrogen release, as the dehydrogenation reaction occurs simultaneously with one or more additional reactions. By screening ∼20 candidate reactions, we have identified the likely dehydrogenation pathways, evaluated their thermodynamics, and assessed the potential for reversibility. Recent experiments have shown that H2 desorption in LiBH4 can be facilitated by thermodynamic destabilization via mixing with MgH2. We explore whether further destabilization is possible by evaluating desorption free energies for several other LiBH4/metal-hydride combinations.

Original languageEnglish (US)
Title of host publication233rd ACS National Meeting, Abstracts of Scientific Papers
StatePublished - Dec 28 2007
Event233rd ACS National Meeting - Chicago, IL, United States
Duration: Mar 25 2007Mar 29 2007


Other233rd ACS National Meeting
Country/TerritoryUnited States
CityChicago, IL

ASJC Scopus subject areas

  • Chemistry(all)


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