Fast mass transport kinetics in B20H16: A high-capacity hydrogen storage material

Kyle Jay Michel*, Yongsheng Zhang, C. Wolverton

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


First-principles calculations are used to study the role of point defects in the rehydrogenation and dehydrogenation of B20H16; in particular, we focus on the energetics of long-range mass transport through bulk phases. We find that interstitial H2 in B20H16 exists in the largest concentrations of all native point defects during both the formation and decomposition reactions. Using kinetic Monte Carlo simulations, we show that the diffusivity is high for this particular defect and that the overall activation energies for mass transport are 6 and 70 kJ/mol for the rehydrogenation and dehydrogenation reactions, respectively.

Original languageEnglish (US)
Pages (from-to)19295-19301
Number of pages7
JournalJournal of Physical Chemistry C
Issue number38
StatePublished - Sep 26 2013

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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