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

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...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2012-05, Vol.14 (18), p.6611-6616
Main Authors: WAGNER, Lucas K, MAJZOUB, Eric H, ALLENDORF, Mark D, GROSSMAN, Jeffrey C
Format: Article
Language:English
Subjects:
Aluminum
Chemistry
Colloidal state and disperse state
Exact sciences and technology
General and physical chemistry
Hydrogen storage
Hydrogen storage materials
Magnesium
Metal hydrides
Monte Carlo methods
Nanostructure
Physical and chemical studies. Granulometry. Electrokinetic phenomena
Tuning
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c2cp24063g