Adsorption of the butene isomers in faujasite: A combined ab-initio theoretical and experimental study
| Autor: | Paul Geerlings, Gino Baron, Joeri Denayer, Inge Daems, Wilfried Mortier, Frederik Tielens |
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| Přispěvatelé: | Vrije Universiteit Brussel (VUB), General Chemistry, Chemical Engineering and Separation Science, Chemical Engineering and Industrial Chemistry, Chemistry |
| Jazyk: | angličtina |
| Rok vydání: | 2003 |
| Předmět: |
Ab initio
02 engineering and technology [CHIM.MATE]Chemical Sciences/Material chemistry Faujasite engineering.material 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Butene 0104 chemical sciences Surfaces Coatings and Films chemistry.chemical_compound Adsorption chemistry Computational chemistry Cluster (physics) HSAB theory engineering Materials Chemistry Physical chemistry Physical and Theoretical Chemistry 0210 nano-technology Zeolite Basis set |
| Zdroj: | Journal of Physical Chemistry B Journal of Physical Chemistry B, American Chemical Society, 2003, 107 (40), pp.11065-11071. ⟨10.1021/jp0223760⟩ |
| ISSN: | 1520-6106 1520-5207 |
| DOI: | 10.1021/jp0223760⟩ |
| Popis: | International audience; The adsorption behavior of the butene isomers on NaY zeolite is studied experimentally and compared with quantum chemical predictions. The adsorption experiments were carried out with the pulse chromatographic method, the calculations were performed both on the HF as on the DFT-B3LYP level in combination with the 6-31G* and the 6-311+G** basis set. The results of the calculations are in line with the experimental ones for the cation-butene isomer interaction in the gas phase; the same adsorption trend in the zeolite cluster, however, could not be recovered. The calculated interaction energies for a Na+ zeolite cluster are close to the experimental ones with a magnitude of deviation of only 2 kcal/mol, showing the reliability of the model chosen. The trends obtained are discussed in the framework of the HSAB principle and purely electrostatic and inductive interactions. |
| Databáze: | OpenAIRE |
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