Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks

Elsaidi, Sameh K.; Mohamed, Mona H.; Simon, Cory M.; Braun, Efrem; Pham, Tony; Forrest, Katherine A.; Xu, Wenqian; Banerjee, Debasis; Space, Brian; Zaworotko, Michael J.; Thallapally, Praveen K.

doi:10.1039/c6sc05012c

Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks

Journal Article · Sun Jan 01 04:00:00 EST 2017 · Chemical Science

DOI:https://doi.org/10.1039/c6sc05012c· OSTI ID:1373592

Elsaidi, Sameh K.; Mohamed, Mona H.; Simon, Cory M.; ; Pham, Tony; Forrest, Katherine A.; Xu, Wenqian; Banerjee, Debasis; Space, Brian; Zaworotko, Michael J.;

The study of the mobility/rotation of the organic linkers in porous metal-organic frameworks could provide a valuable information about the guest/framework interaction and the factors control the kinetics of adsorption. Here, we analyzed the dynamics of pyrazine ring rotation in a series of pillared square grid frameworks, namely SIFSIX-3-M (M = Fe, Ni). It was found that the rotation of pyrazine ring is influenced by the variation of metal cation, temperature and the guest molecule. The Fe-analogue, [Fe(pz)2(SiF6)2] (pz= Pyrazine), , showed no pronounced ring rotation and exhibited a high affinity toward Xe gas over Kr as exemplified by the sharp Xe uptake at low loading (~0.1 bar) and its high isosteric heat of adsorption (Qst~ 27.4 kJmol-1) compared to the current benchmark materials. The Ni analogue, on the contrary, showed a two-regime adsorption isotherm for Xe with a temperature-dependent inflection point. However, this behavior is not observed with the other gases such as CO2, N2, and Kr which showed one-step adsorption isotherms without any inflection. Using molecular models and simulations, we hypothesize that the inflection point is due to a disordered to ordered transition of the rotational configurations of the pz rings in SIFSIX-3-Ni. These results further support the impact of tuning the pore size and chemistry on the adsorption behavior of porous materials.

Research Organization:: Argonne National Laboratory (ANL)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE)

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 1373592

Journal Information:: Chemical Science, Journal Name: Chemical Science Journal Issue: 3 Vol. 8; ISSN 2041-6520

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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