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

نویسندگان

  • Yuanjun Lu
  • Bryan E G Lucier
  • Yue Zhang
  • Pengju Ren
  • Anmin Zheng
  • Yining Huang
چکیده

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.

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عنوان ژورنال:
  • Physical chemistry chemical physics : PCCP

دوره 19 8  شماره 

صفحات  -

تاریخ انتشار 2017