首页|Coordination of molecular hydrogen to alkali metal pentalenide complexes
Coordination of molecular hydrogen to alkali metal pentalenide complexes
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NSTL
Elsevier
Pentalene and alkali elements were studied in order to understand the nature of the M-H-2 bond. Our results showed that the highest adsorption energy values are for Li-2[C8H6)H-12 , Na-2[C8H6)H-24 and K-2[C8H6)H-32 with-2.44,-2.15 and-2.06 kcal/mol, respectively. The Cs-2[C8H6] complex adsorbs up to 20 hydrogen molecules, while the Li-2[C8H6] complex is only capable of capturing 6 molecules. Also, the Gibbs free energies for all complexes with maximum number of hydrogens were analyzed in order to know the effect of temperature on the adsorption process. All studies were performed with the PBE0-D3BJ/def2-TZVP and DLPNO-CCSD(T) methods.
NSTL
Elsevier
