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- W1485453452 abstract "The adsorption energies of methane and ethane in zeolites are investigated with ab initio molecular orbital theory and density functional theory. In this work we have used zeolite cluster models containing two, three, and five tetrahedral (Si, Al) atoms and have found equilibrium structures for complexes of methane, ethane, and propane with an acid site. If a large enough cluster is used and correlation effects are included via perturbation theory, the calculated adsorption energy for ethane is about 5 kcal/mol compared with the experimental value of 7.5 kcal/mol. The B3LYP density functional method gives a much smaller binding of {approximately}1 kcal/mol for ethane. The reason for the failure of density fictional theory is unclear." @default.
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- W1485453452 date "1998-08-21" @default.
- W1485453452 modified "2023-09-26" @default.
- W1485453452 title "Ab initio and density functional studies of hydrocarbon adsorption in zeolites." @default.
- W1485453452 hasPublicationYear "1998" @default.
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