Issue 18, 2012
From the journal:

Physical Chemistry Chemical Physics

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,a   Eric H. Majzoub,b   Mark D. Allendorfc  and  Jeffrey C. Grossmand  

a Department of Physics, University of Illinois at Urbana-Champaign, USA
E-mail: lkwagner@illinois.edu

b Center for Nanoscience, and Department of Physics and Astronomy, University of Missouri-St. Louis, USA

c Sandia National Labs, Livermore

d Department of Materials Science and Engineering, Massachusetts Institute of Technology, USA
E-mail: jcg@mit.edu

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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Article information

DOI
https://doi.org/10.1039/C2CP24063G
Article type
Paper
Submitted
20 Dec 2011
Accepted
14 Mar 2012
First published
15 Mar 2012

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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