Journal
PHYSICAL REVIEW B
Volume 79, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.115424
Keywords
ab initio calculations; adsorption; binding energy; calcium compounds; graphite intercalation compounds; hydrogen storage
Funding
- DOE/OS/BES/DMSE
- DOE/EERE
- Hydrogen Sorption Center of Excellence [DE-AC36-08GO28308]
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We propose a system that can store molecular hydrogen in densities up to similar to 100 g/L. Our ab initio calculations predict the existence of an oxidized calcium dihydrogen complex, which holds up to eight H-2, i.e., Ca(ion)(H-2)(8). The dihydrogen binding to the Ca is via a weak electron-donation mechanism from the occupied H-2 sigma orbital to the unoccupied, but bound, Ca 3d orbitals. Because of the high concentration of the hydrogen in such complexes, even in calcium-intercalated pillared graphite, one can obtain reversible hydrogen storage denser than that of liquid hydrogen, 70 g/L.
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