The adsorption of saturated and unsaturated hydrocarbons on nanostructured zeolites (H-MOR and H-FAU): An ONIOM study
The adsorption and interactions of light alkanes and alkenes on acidic zeolites (H-MOR and H-FAU) were theoretically studied using the ONIOM approach. With the basis set superposition error (BSSE) corrections, the ONIOM(MP2/6-31G(d,p):UFF//B3LYP/6-31G(d,p):UFF) adsorption energies of alkanes (ethane...
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Main Authors: | , , |
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Format: | Article |
Published: |
2018
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Online Access: | https://repository.li.mahidol.ac.th/handle/123456789/24305 |
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Institution: | Mahidol University |