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Llewellyn, P. L., Garcia-Rates, M., Gaberova, L., Miller, S. R., Devic, T., Lavalley, J.-C., Bourrelly, S., Bloch, E., Filinchuk, Y., Wright, P. A., Serre, C., Vimont, A. & Maurin, G. (2015) Structural Origin of Unusual CO2 Adsorption Behavior of a Small-Pore Aluminum Bisphosphonate MOF. JOURNAL OF PHYSICAL CHEMISTRY C, 119 4208–4216.
Added by: Richard Baschera (2017-03-01 08:48:21) |
| Type de référence: Article DOI: {10.1021/jp512596u} Numéro d'identification (ISBN etc.): {1932-7447} Clé BibTeX: Llewellyn{2015} Voir tous les détails bibliographiques  |
Catégories: HORSIMN Créateurs: Bloch, Bourrelly, Devic, Filinchuk, Gaberova, Garcia-Rates, Lavalley, Llewellyn, Maurin, Miller, Serre, Vimont, Wright Collection: {JOURNAL OF PHYSICAL CHEMISTRY C} |
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{The adsorption of CO2, CH4, and N-2 at 303 K by MIL-91(Al), one of the few porous phosphonate-based-MOFs, has been investigated by combining advanced experimental and computational tools. Whereas CH4 and N-2 adsorption isotherms exhibit type I behavior, the reversible CO2 isotherm displays an unusual inflection point at low pressure. In situ X-ray powder diffraction and infrared spectroscopy showed structural changes of this small-pore MOF upon CO2 adsorption. Grand canonical Monte Carlo simulations delivered a detailed picture of the adsorption mechanisms at the microscopic level. The so-predicted arrangements of the confined CO2 molecules were supported by analysis of the in situ diffraction and infrared experiments. It was shown that while adsorbed CH4 and N-2 are located mainly in the center of the pores, CO2 molecules interact with the hydrogen-bonded POHN acidbase pairs. This results in a relatively high adsorption enthalpy for CO2 of ca. -40 kJ mol(-1), which suggests that this material might be of interest for CO2 capture at low pressure (postcombustion).}
Added by: Richard Baschera |