Abstract
The binding energy of a hydrogen molecule on metal atoms (Li, Be, Na, and Mg) attached to aromatic hydrocarbon molecules (benzene and anthracene) was calculated using an ab initio molecular orbital method at the MP2(FC)/cc-pVTZ level with basis set superposition error (BSSE) correction. The energy tended to become more negative as the metal atom had a more positive charge and a smaller radius. The energies of Li2C6H6-H2, Li2C14H10-H2, Na2C14H10-H2, and MgC14H10-H2 were −2.7 to −2.2, −4.0 to −3.1, −2.8 to −0.3, and −1.3 kcal/mol, respectively. Most of these energies were more negative than those on the hydrocarbons without metal atoms (ca. −1 kcal/mol). Analyzing the Lennard–Jones type potential with the parameters determined by the MP2 calculations, it was found that these energies mainly consisted of the induction force caused by the positive charge of the metal atom and the dispersion force from the nearest C6-ring. The energy of BeC14H10-H2 was more negative (−8.6 kcal/mol) than of the other complexes. The hydrogen molecule in this complex had a comparatively longer H–H distance and a more positive H2 charge than the others. These data suggest that the hydrogen adsorption on this complex involves a charge transfer process in addition to physisorption interactions. The hydrogen binding energies in some Li2C14H10-H2 systems (∼−4.0 kcal/mol) and BeC14H10-H2 are promising to operate hydrogen storage/release at ambient temperature with moderate pressure.
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Ishikawa, S., Yamabe, T. A theoretical study of hydrogen adsorption on Li, Be, Na, and Mg atoms attached to aromatic hydrocarbons. Appl. Phys. A 99, 29–37 (2010). https://doi.org/10.1007/s00339-010-5571-x
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DOI: https://doi.org/10.1007/s00339-010-5571-x