CO2 diffusivity in LiY and NaY faujasite systems: a combination of molecular dynamics simulations and quasi-elastic neutron scattering experiments |
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Authors: | David Plant Herve Jobic Philip Llewellyn Guillaume Maurin |
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Institution: | 1. Institut Charles Gerhardt Montpellier, UMR 5253 CNRS, ENSCM, Université Montpellier 2, Place E. Bataillon, 34095, Montpellier cedex 05, France 2. IRCELYON, Institut de Recherches sur la Catalyse et l’Environnement de Lyon, UMR 5256, CNRS, Université de Lyon, 2 Av. A. Einstein, 69626, Villeurbanne, France 3. Laboratoire Madirel UMR CNRS 6121, Université de Provence, Centre St Jér?me, 13397, Marseille cedex 20, France
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Abstract: | Quasi-elastic Neutron Scattering combined with Molecular Dynamics simulations have been carried out to gain further insight
into the CO2 dynamics in LiY and NaY Faujasites. In both materials, it was pointed out that the transport diffusivity (DT) increases with the loading whereas the self diffusivity (DS) decreases. In addition, it was shown that LiY exhibits a significant slower CO2 self diffusivity process due to a strong interaction between the Li+ cation and the adsorbate molecules at the initial stage of diffusion. This result is consistent with higher simulated activation
energy in this cation exchanged faujasite form. By contrast, the transport diffusivity is revealed to be slightly faster in
LiY than in NaY. |
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Keywords: | CO2 LiY NaY Self and transport diffusivities Quasi elastic neutron scattering Molecular dynamics |
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