Ab initio calculations predicting the existence of an oxidized calcium dihydrogen complex to store molecular hydrogen in densities up to 100 g/L

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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.
Publisher
AMER PHYSICAL SOC
Issue Date
2009-03
Language
English
Article Type
Article
Keywords

METAL-ORGANIC FRAMEWORKS; AUGMENTED-WAVE METHOD; CARBON; COORDINATION; STATE

Citation

PHYSICAL REVIEW B, v.79, no.11

ISSN
1098-0121
DOI
10.1103/PhysRevB.79.115424
URI
http://hdl.handle.net/10203/97797
Appears in Collection
NT-Journal Papers(저널논문)
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