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Computational Investigation of Adsorption of Molecular Hydrogen on Lithium-Doped Corannulene

✍ Scribed by Zhang, Y.; Scanlon, L. G.; Rottmayer, M. A.; Balbuena, P. B.

Book ID
126257867
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
766 KB
Volume
110
Category
Article
ISSN
0022-3654

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## Abstract An aromatic boron hydride B~3~H~3~^2–^ and its various Li/Li^+^ doped isomers have been studied at the B3LYP/6‐311+G(d) and M06/6‐311+G(d) levels of theory to assess their hydrogen storage potential. Different types of interaction energies, reaction enthalpies and reaction electrophilic