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

文献情報

出版日 2017-01-27

DOI 10.1039/C7CP00199A

インパクトファクター 3.676

著者

Yuanjun Lu, Bryan E. G. Lucier, Yue Zhang, Anmin Zheng, Yining Huang

原文を見る

要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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