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 language | English (US) |
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Pages (from-to) | 6611-6616 |
Number of pages | 6 |
Journal | Physical Chemistry Chemical Physics |
Volume | 14 |
Issue number | 18 |
DOIs | |
State | Published - May 14 2012 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry