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Issue 8, 2017
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Sizable dynamics in small pores: CO2 location and motion in the α-Mg formate metal–organic framework

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Abstract

Metal–organic frameworks (MOFs) are promising materials for carbon dioxide (CO2) adsorption and storage; however, many details regarding CO2 dynamics and specific adsorption site locations within MOFs remain unknown, restricting the practical uses of MOFs for CO2 capture. The intriguing α-magnesium formate (α-Mg3(HCOO)6) MOF can adsorb CO2 and features a small pore size. Using an intertwined approach of 13C solid-state NMR (SSNMR) spectroscopy, 1H–13C cross-polarization SSNMR, and computational molecular dynamics (MD) simulations, new physical insights and a rich variety of information have been uncovered regarding CO2 adsorption in this MOF, including the surprising suggestion that CO2 motion is restricted at elevated temperatures. Guest CO2 molecules undergo a combined localized rotational wobbling and non-localized twofold jumping between adsorption sites. MD simulations and SSNMR experiments accurately locate the CO2 adsorption sites; the mechanism behind CO2 adsorption is the distant interaction between the hydrogen atom of the MOF formate linker and a guest CO2 oxygen atom, which are ca. 3.2 Å apart.

Graphical abstract: Sizable dynamics in small pores: CO2 location and motion in the α-Mg formate metal–organic framework

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Publication details

The article was received on 10 Jan 2017, accepted on 27 Jan 2017 and first published on 27 Jan 2017


Article type: Paper
DOI: 10.1039/C7CP00199A
Citation: Phys. Chem. Chem. Phys., 2017,19, 6130-6141
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    Sizable dynamics in small pores: CO2 location and motion in the α-Mg formate metal–organic framework

    Y. Lu, B. E. G. Lucier, Y. Zhang, P. Ren, A. Zheng and Y. Huang, Phys. Chem. Chem. Phys., 2017, 19, 6130
    DOI: 10.1039/C7CP00199A

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