Tuning metal hydride thermodynamics via size and composition: Li-H, Mg-H, Al-H, and Mg-Al-H nanoclusters for hydrogen storage

Lucas K. Wagner, Eric H. Majzoub, Mark D. Allendorf, Jeffrey C. Grossman

Research output: Contribution to journalArticle

Abstract

Nanoscale Li and intermetallic Al-Mg metal hydride clusters are investigated as a possible hydrogen storage material using the high-level quantum Monte Carlo computational method. Lower level methods such as density functional theory are qualitatively, not quantitatively accurate for the calculation of the enthalpy of absorption of H 2. At sizes around 1 nm, it is predicted that Al/Mg alloyed nanoparticles are stable relative to the pure compositions and the metal composition can be tuned in tandem with the size to tune the hydrogen absorption energy, making this a promising route to a rechargeable hydrogen storage material.

Original languageEnglish (US)
Pages (from-to)6611-6616
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number18
DOIs
StatePublished - May 14 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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