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

Donald J. Siegel*, C. Wolverton, V. Ozoliņš

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

119 Scopus citations

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 LiB H4 and Ca (B H4) 2 borohydrides. Our analysis reveals several reactions having both favorable thermodynamics and relatively high hydrogen densities (ranging from 5 to 9 wt % H2 and 85 to 100 g H2/l), and it demonstrates that chemical intuition alone is not sufficient to identify valid reaction pathways.

Original languageEnglish (US)
Article number134102
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number13
DOIs
StatePublished - Oct 4 2007

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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