Combined Solid-State NMR and Computational Approach for Probing the CO2 Binding Sites in a Porous-Organic Polymer

Michele R. Chierotti, Muhamed Amin, Youssef S. Hassan, Rana R. Haikal, Claudio Garino, Mohamed H. Alkordi

Research output: Contribution to journalArticleAcademicpeer-review

8 Citations (Scopus)


We report on utilization of 1D and 2D C-13 cross polarization magic angle spinning (CPMAS) and MAS solid-state NMR spectroscopy in probing the binding sites and dynamical processes of C-13-enriched CO, inside the pores of a pyridine containing porous organic polymer (POP). Our findings from the spectroscopic measurements conducted on the evacuated sample and on the sample dosed with 800 mbar (CO2)-C-13 indicated preferential adsorption of the CO, molecules at the vicinity of the basic binding sites within the POP, the pyridine rings. We further demonstrate the results of a computational study for probing the most favorable binding sites of CO, inside a geometrically optimized model of the polymer in an attempt to better rationalize the experimental findings from C-13 solid-state NMR. investigations. Because of the amorphous nature of the studied POP, also being observed for a large number of emerging microporous solids, this combined approach can prove useful and versatile toward drawing a detailed picture of the gas solid interactions, aiming for enhanced designs for futuristic materials toward CO, capture and sequestration.

Original languageEnglish
Pages (from-to)8850-8856
Number of pages7
JournalJournal of Physical Chemistry C
Issue number16
Publication statusPublished - 27-Apr-2017
Externally publishedYes



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