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• W2080932593 startingPage "12543" @default.
• W2080932593 abstract "We report the results of quantum chemistry calculations on H2 binding by the metal-organic framework-5 (MOF)-5. Density functional theory calculations were used to calculate the atomic positions, lattice constant, and effective atomic charges from the electrostatic potential for the MOF-5 crystal structure. Second-order Møller-Plesset perturbation theory was used to calculate the binding energy of H2 to benzene and H2-1,4-benzenedicarboxylate-H2. To achieve the necessary accuracy, the large Dunning basis sets aug-cc-pVTZ, and aug-cc-pVQZ were used, and the results were extrapolated to the basis set limit. The binding energy results were 4.77 kJ/mol for benzene, 5.27 kJ/mol for H2-1,4-benzenedicarboxylate-H2. We also estimate binding of 5.38 kJ/mol for Li-1,4-benzenedicarboxylate-Li and 6.86 kJ/mol at the zinc oxide corners using second-order Møller-Plesset perturbation theory. In order to compare our theoretical calculations to the experimental hydrogen storage results, grand canonical Monte Carlo calculations were performed. The Monte Carlo simulations identify a high energy binding site at the corners that quickly saturated with 1.27 H2 molecules at 78 K. At 300 K, a broad range of binding sites are observed." @default.
• W2080932593 created "2016-06-24" @default.
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• W2080932593 date "2004-12-13" @default.
• W2080932593 modified "2023-10-16" @default.
• W2080932593 title "Computational study of hydrogen binding by metal-organic framework-5" @default.
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• W2080932593 doi "https://doi.org/10.1063/1.1809608" @default.
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