caa a22 4500 463170180 CHVBK 20180406164811.0 cr unu---uuuuu 170326e20070801xx s 000 0 eng 10.1007/s10450-007-9040-6 doi (NATIONALLICENCE)springer-10.1007/s10450-007-9040-6 CO2 diffusivity in LiY and NaY faujasite systems: acombination of molecular dynamics simulations and quasi-elastic neutron scattering experiments [Elektronische Daten] [David Plant, Herve Jobic, Philip Llewellyn, Guillaume Maurin] 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. Springer Science+Business Media, LLC, 2007 CO2 nationallicence LiY nationallicence NaY nationallicence Self and transport diffusivities nationallicence Quasi elastic neutron scattering nationallicence Molecular dynamics nationallicence Plant David Institut Charles Gerhardt Montpellier, UMR 5253 CNRS, ENSCM, Université Montpellier 2, Place E. Bataillon, 34095, Montpellier cedex 05, France aut Jobic Herve 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 aut Llewellyn Philip Laboratoire Madirel UMR CNRS 6121, Université de Provence, Centre St Jérôme, 13397, Marseille cedex 20, France aut Maurin Guillaume Institut Charles Gerhardt Montpellier, UMR 5253 CNRS, ENSCM, Université Montpellier 2, Place E. Bataillon, 34095, Montpellier cedex 05, France aut Adsorption Springer US; http://www.springer-ny.com 13/3-4(2007-08-01), 209-214 0929-5607 13:3-4<209 2007 13 10450 https://doi.org/10.1007/s10450-007-9040-6 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10450-007-9040-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Plant David Institut Charles Gerhardt Montpellier, UMR 5253 CNRS, ENSCM, Université Montpellier 2, Place E. Bataillon, 34095, Montpellier cedex 05, France aut NATIONALLICENCE 700 1- Jobic Herve 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 aut NATIONALLICENCE 700 1- Llewellyn Philip Laboratoire Madirel UMR CNRS 6121, Université de Provence, Centre St Jérôme, 13397, Marseille cedex 20, France aut NATIONALLICENCE 700 1- Maurin Guillaume Institut Charles Gerhardt Montpellier, UMR 5253 CNRS, ENSCM, Université Montpellier 2, Place E. Bataillon, 34095, Montpellier cedex 05, France aut NATIONALLICENCE 773 0- Adsorption Springer US; http://www.springer-ny.com 13/3-4(2007-08-01), 209-214 0929-5607 13:3-4<209 2007 13 10450 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer