caa a22 4500 46317044X CHVBK 20180406164811.0 cr unu---uuuuu 170326e20071201xx s 000 0 eng 10.1007/s10450-007-9025-5 doi (NATIONALLICENCE)springer-10.1007/s10450-007-9025-5 Adsorption of CO2 in metal organic frameworks of different metal centres: Grand Canonical Monte Carlo simulations compared to experiments [Elektronische Daten] [Naseem Ramsahye, Guillaume Maurin, Sandrine Bourrelly, Philip Llewellyn, Thomas Devic, Christian Serre, Thierry Loiseau, Gerard Ferey] A Grand Canonical Monte Carlo study has been performed in order to compare the different CO2 adsorption mechanisms between two members of the MIL-n family of hybrid metal-organic framework materials. The MIL-53 (Al) and MIL-47 (V) systems were considered. The results obtained confirm that there is a structural interchange between a large pore and narrow pore forms of MIL-53 (Al), not seen with the MIL-47 (V) material, which is a consequence of the presence of μ 2-OH groups. The interactions between the CO2 molecules and these μ 2 OH groups mainly govern the adsorption mechanism in this MIL-53 (Al) material. The subsequent breaking of these adsorption geometries after the adsorbate loading increases past the point where no more preferred adsorption sites are available, are proposed as key features of the breathing phenomenon. After this, any new adsorbates introduced into the MIL-53 (Al) large pore structure experience a homogeneous adsorption environment with no preferential adsorption sites in a similar way to what occurs in MIL-47 (V). Springer Science+Business Media, LLC, 2007 CO2, adsorption nationallicence Metal-organic frameworks nationallicence Grand Canonical Monte Carlo nationallicence Microcalorimetry nationallicence Isotherm nationallicence Differential adsorption enthalpy, adsorption mechanism, breathing effect nationallicence Ramsahye Naseem Institut Charles Gerhardt Montpellier, UMR CNRS 5253, UM2, ENSCM, Université Montpellier 2, 34095, Montpellier cedex 05, France aut Maurin Guillaume Institut Charles Gerhardt Montpellier, UMR CNRS 5253, UM2, ENSCM, Université Montpellier 2, 34095, Montpellier cedex 05, France aut Bourrelly Sandrine Laboratoire MADIREL UMR CNRS 6121, Université de Provence, 13397, Marseille cedex 20, France aut Llewellyn Philip Laboratoire MADIREL UMR CNRS 6121, Université de Provence, 13397, Marseille cedex 20, France aut Devic Thomas Institut Lavoisier, UMR CNRS 8637, Université de Versailles Saint-Quentin-en-Yvelines, 78035, Versailles cedex, France aut Serre Christian Institut Lavoisier, UMR CNRS 8637, Université de Versailles Saint-Quentin-en-Yvelines, 78035, Versailles cedex, France aut Loiseau Thierry Institut Lavoisier, UMR CNRS 8637, Université de Versailles Saint-Quentin-en-Yvelines, 78035, Versailles cedex, France aut Ferey Gerard Institut Lavoisier, UMR CNRS 8637, Université de Versailles Saint-Quentin-en-Yvelines, 78035, Versailles cedex, France aut Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 461-467 0929-5607 13:5-6<461 2007 13 10450 https://doi.org/10.1007/s10450-007-9025-5 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10450-007-9025-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ramsahye Naseem Institut Charles Gerhardt Montpellier, UMR CNRS 5253, UM2, ENSCM, Université Montpellier 2, 34095, Montpellier cedex 05, France aut NATIONALLICENCE 700 1- Maurin Guillaume Institut Charles Gerhardt Montpellier, UMR CNRS 5253, UM2, ENSCM, Université Montpellier 2, 34095, Montpellier cedex 05, France aut NATIONALLICENCE 700 1- Bourrelly Sandrine Laboratoire MADIREL UMR CNRS 6121, Université de Provence, 13397, Marseille cedex 20, France aut NATIONALLICENCE 700 1- Llewellyn Philip Laboratoire MADIREL UMR CNRS 6121, Université de Provence, 13397, Marseille cedex 20, France aut NATIONALLICENCE 700 1- Devic Thomas Institut Lavoisier, UMR CNRS 8637, Université de Versailles Saint-Quentin-en-Yvelines, 78035, Versailles cedex, France aut NATIONALLICENCE 700 1- Serre Christian Institut Lavoisier, UMR CNRS 8637, Université de Versailles Saint-Quentin-en-Yvelines, 78035, Versailles cedex, France aut NATIONALLICENCE 700 1- Loiseau Thierry Institut Lavoisier, UMR CNRS 8637, Université de Versailles Saint-Quentin-en-Yvelines, 78035, Versailles cedex, France aut NATIONALLICENCE 700 1- Ferey Gerard Institut Lavoisier, UMR CNRS 8637, Université de Versailles Saint-Quentin-en-Yvelines, 78035, Versailles cedex, France aut NATIONALLICENCE 773 0- Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 461-467 0929-5607 13:5-6<461 2007 13 10450 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer