Abstract
contains a large amount of hydrogen by weight and by volume, but its promise as a candidate for hydrogen storage is dependent on the currently unknown thermodynamics of release. Using first-principles density-functional theory calculations and a newly developed prototype electrostatic ground state search strategy, we predict a new ground state of with symmetry, which is lower in energy than the recently proposed structure. The calculated thermodynamics of release are within the range required for reversible storage.
- Received 26 October 2007
DOI:https://doi.org/10.1103/PhysRevLett.100.135501
©2008 American Physical Society