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Issue 18, 2012
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Tuning metal hydride thermodynamics via size and composition: Li–H, Mg–H, Al–H, and Mg–Al–H nanoclusters for hydrogen storage

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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 H2. 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.

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

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Supplementary files

Publication details

The article was received on 20 Dec 2011, accepted on 14 Mar 2012 and first published on 15 Mar 2012


Article type: Paper
DOI: 10.1039/C2CP24063G
Citation: Phys. Chem. Chem. Phys., 2012,14, 6611-6616
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    Tuning metal hydride thermodynamics via size and composition: Li–H, Mg–H, Al–H, and Mg–Al–H nanoclusters for hydrogen storage

    L. K. Wagner, E. H. Majzoub, M. D. Allendorf and J. C. Grossman, Phys. Chem. Chem. Phys., 2012, 14, 6611
    DOI: 10.1039/C2CP24063G

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