caa a22 4500 463170598 CHVBK 20180406164812.0 cr unu---uuuuu 170326e20071201xx s 000 0 eng 10.1007/s10450-007-9038-0 doi (NATIONALLICENCE)springer-10.1007/s10450-007-9038-0 CO2 adsorption in LiY and NaY at high temperature: molecularsimulations compared to experiments [Elektronische Daten] [Guillaume Maurin, Youssef Belmabkhout, Gerhard Pirngruber, Lucia Gaberova, Philip Llewellyn] Grand Canonical Monte Carlo simulations combined with adsorption measurements have been carried out to gain further insight into the CO2 adsorption process at the microscopic scale in both LiY and NaY faujasites at various temperatures. A new Li+−CO2 force field derived by ab initio calculations was validated by a reasonable agreement between the simulated isotherms and those obtained by experiments in a wide range of temperature (from 323K to 473K). In addition, the microscopic mechanisms of CO2 adsorption in both systems, consistent with the trends observed for the simulated differential enthalpies of adsorption as a function of the loading, were proposed. It was observed that two different types of adsorption behaviour exist for NaY and LiY at 323 K and 373 K, mainly caused by the significant more exposed position of the SII Na+ from the six-ring plane of the supercage compared to those occupied by the SII Li+, whereas at higher temperature, both faujasites exhibit the same flat profile for the differential enthalpy of adsorption as a function of loading. Springer Science+Business Media, LLC, 2007 CO2 nationallicence LiY nationallicence NaY nationallicence Adsorption mechanism nationallicence Isotherm nationallicence Enthalpy of adsorption nationallicence High temperature nationallicence GCMC simulations nationallicence Interatomic potentials nationallicence Adsorption measurements nationallicence Maurin Guillaume Institut Charles Gerhardt Montpellier, UMR 5253 CNRS, ENSCM, Université Montpellier 2, Place E. Bataillon, 34095, Montpellier cedex 05, France aut Belmabkhout Youssef Institut Français du Pétrole Lyon, 69390, Vernaison, France aut Pirngruber Gerhard Institut Français du Pétrole Lyon, 69390, Vernaison, France aut Gaberova Lucia Laboratoire Madirel UMR CNRS 6121, Université de Provence, Centre St Jérôme, 13397, Marseille cedex 20, France aut Llewellyn Philip Laboratoire Madirel UMR CNRS 6121, Université de Provence, Centre St Jérôme, 13397, Marseille cedex 20, France aut Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 453-460 0929-5607 13:5-6<453 2007 13 10450 https://doi.org/10.1007/s10450-007-9038-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10450-007-9038-0 text/html Onlinezugriff via DOI 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 700 1- Belmabkhout Youssef Institut Français du Pétrole Lyon, 69390, Vernaison, France aut NATIONALLICENCE 700 1- Pirngruber Gerhard Institut Français du Pétrole Lyon, 69390, Vernaison, France aut NATIONALLICENCE 700 1- Gaberova Lucia Laboratoire Madirel UMR CNRS 6121, Université de Provence, Centre St Jérôme, 13397, Marseille cedex 20, 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 773 0- Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 453-460 0929-5607 13:5-6<453 2007 13 10450 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer