In situ detection of adsorbed CO2 inside the channels of a CO2-selective metal organic framework (MOF)
The metal-organic framework with formula [Cu(TA)2].nH2O (TAMOF) has large channels of ca. 1 nm diameter. This channels are created in the three directions (cubic space group) and are filled by weakly anchored crystallization water molecules. The crystal structure is stable after activation: quantitative removal of all the crystallization water molecues. This also produces slight changes in the molecular framework. The activated compound is particularly selective to capture CO2 molecules into the large cavities. However the capture mechanism is not clear, since we could not identify the binding sites from experimental (IR spectroscopy) not computational (DFT) methods. We want to use neutron diffraction to detect the preferential positions for CO2 molecules in the channels. The identification of the crystallographic position occupied by the CO2 molecules will allow us to understand the features in this MOF that give rise to such high selectivity. With this objective we apply to 8 days of D19 single crystal diffractomer operated at 20K, to collect data on the activated sample and in the sample after a CO2 isothermal.
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J. R. Galan-Mascaros; Juanjo Cabezas-Giménez; Eduardo C. Escudero-Adan; FABELO ROSA Oscar Ramon and Larry R. Falvello. (2019). In situ detection of adsorbed CO2 inside the channels of a CO2-selective metal organic framework (MOF). Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-12-340
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