6533b86efe1ef96bd12cbd99
RESEARCH PRODUCT
Experimental IR study and ab initio modelling of ethylene adsorption in a MFI - type host zeolite.
N. Zvereva-loeteMaud RotgerGuy WeberAnthony BallandrasVincent BoudonJean-marc Simonsubject
Ethylene010304 chemical physicsAbsorption spectroscopyChemistryBiophysicsAb initio010402 general chemistryCondensed Matter Physics01 natural sciences0104 chemical sciencesMolecular dynamicschemistry.chemical_compound[ PHYS.PHYS.PHYS-CHEM-PH ] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]AdsorptionComputational chemistry0103 physical sciencesPhysical SciencesPhysical chemistryMolecule[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]Physical and Theoretical ChemistryZeoliteMolecular BiologyBasis setComputingMilieux_MISCELLANEOUSdescription
International audience; Different ab initio methods and experimental results are used to investigate the effect of the adsorption of one ethylene molecule on silicalite-1, a MFI type zeolite. We used simplified models to simulate a portion of a straight or sinusoidal channel of silicalite-1 at a quantum level. The calculated absorption spectra of the models are qualitatively in good agreement with the experimental FTIR spectrum of silicalite-1. Additionally we simulate the FTIR spectrum of the isolated ethylene molecule and that of an ethylene molecule in interaction with the above-mentioned zeolite models. Results are discussed depending on the method and specific basis set and compared with experiments and previous molecular dynamics simulations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-09-21 |