Experimental IR study and ab initio modelling of ethylene adsorption in a MFI - type host zeolite

Natalia Zvereva-Loëte (1) , Anthony Ballandras (1) , Guy Weber (1) , Maud Rotger (1) , Vincent Boudon (1)

1 ICB - Laboratoire Interdisciplinaire Carnot de Bourgogne

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.

Mots clés: Physical Sciences

Natalia Zvereva-Loëte, Anthony Ballandras, Guy Weber, Maud Rotger, Vincent Boudon. Experimental IR study and ab initio modelling of ethylene adsorption in a MFI - type host zeolite. Molecular Physics, 2009, 107 (19), pp.2081-2093. ⟨10.1080/00268970903153683⟩. ⟨hal-00519625⟩