Computational screening, synthesis and testing of metal–organic frameworks with a bithiazole linker for carbon dioxide capture and its green conversion into cyclic carbonates

Müller, Philipp; Bucior, Benjamin; Tuci, Giulia; Luconi, Lapo; Getzschmann, Jürgen; Kaskel, Stefan; Snurr, Randall Q.; Giambastiani, Giuliano; Rossin, Andrea

doi:10.1039/c9me00062c

Title: Computational screening, synthesis and testing of metal–organic frameworks with a bithiazole linker for carbon dioxide capture and its green conversion into cyclic carbonates

Journal Article · Tue Jul 02 00:00:00 EDT 2019 · Molecular Systems Design & Engineering

DOI:https://doi.org/10.1039/c9me00062c· OSTI ID:1800555

Müller, Philipp ^[1];

^[2];

^[3]; Luconi, Lapo ^[3]; Getzschmann, Jürgen ^[1];

^[1];

^[2];

^[4];

^[3]

Technische Universität Dresden (Germany)
Northwestern Univ., Evanston, IL (United States)
National Research Council (CNR), Sesto Fiorentino (Italy)
Centre National de la Recherche Scientifique-Mixed Organizations (CNRS-UMR), Paris (France)

Computational crystal construction algorithms were used to create twelve metal–organic frameworks containing a newly synthesized [2,2'-bithiazole]-5,5'-dicarboxylic acid (H₂TzTz) spacer and assorted transition metal nodes. Among the twelve structures, the zirconium-based MOF of general formula [Zr₆O₄(OH)₄(TzTz)₆] (1) was found to be the best candidate for carbon dioxide uptake, as judged from the results of the grand canonical Monte Carlo (GCMC) simulations of CO₂ adsorption isotherms. Guided by the simulation results, 1 was synthesized in the laboratory and thoroughly characterized. 1 is isoreticular to its bithiophene and bis(benzene) (UiO-67) analogues; it crystallizes in the cubic Pn$$\bar{3}$$ with combining macron] space group with fcu topology, and it features octahedral [Zr₆] nodes connected by twelve carboxylate groups from six bridging TzTz^2- spacers. It is a predominantly microporous material (micropore volume = 84% of the total pore volume), with a BET area of 840 m² g^-1 and a maximum CO₂ uptake at ambient pressure of 2.3 mmol g^-1 (10.0 wt%) or 1.7 mmol g^-1 (7.5 wt%) at 273 or 298 K, respectively. The CO₂ affinity (isosteric heat of adsorption Qst = 18.7 kJ mol^-1; CO₂/N₂ Henry selectivity = 10; CO₂/N₂ IAST selectivity = 8.4) is similar to that of its bithiophene analogue. After partial removal of solvent (activation), 1 was tested as a heterogeneous catalyst in the reaction of CO₂ with epoxides bearing a –CH₂X pendant arm (X = Cl: epichlorohydrin; X = Br: epibromohydrin) to give the corresponding cyclic carbonates at T = 393 K and p_CO₂ = 1 bar under green (solvent- and co-catalyst-free) conditions. A good conversion of 74% and a turnover frequency of 12.3 mmol (cyclic carbonate) per mmol_Zr per h have been recorded with epibromohydrin as a substrate.

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Research Organization:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: FG02-08ER15967

OSTI ID:: 1800555

Alternate ID(s):: OSTI ID: 1532429

Journal Information:: Molecular Systems Design & Engineering, Vol. 4, Issue 5; ISSN 2058-9689

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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Precise Modulation of the Breathing Behavior and Pore Surface in Zr-MOFs by Reversible Post-Synthetic Variable-Spacer Installation to Fine-Tune the Expansion Magnitude and Sorption Properties Chen, Cheng-Xia; Wei, Zhangwen; Jiang, Ji-Jun Angewandte Chemie International Edition, Vol. 55, Issue 34 https://doi.org/10.1002/anie.201604023	journal	July 2016
Transformation of Carbon Dioxide Sakakura, Toshiyasu; Choi, Jun-Chul; Yasuda, Hiroyuki ChemInform, Vol. 38, Issue 36 https://doi.org/10.1002/chin.200736261	journal	September 2007
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Robert, Parr,; Chengteh, Lee,; Weitao, Yang, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/zrp0-ry04	text	January 1988
Pure and binary adsorption of CO2, H-2, and N-2 on activated carbon Johanna, Schell,; Nathalie, Casas,; Ronny, Pini, ETH Zurich https://doi.org/10.3929/ethz-b-000046579	text	January 2012

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Role of partial charge assignment methods in high-throughput screening of MOF adsorbents and membranes for CO ₂ /CH ₄ separation Altintas, Cigdem; Keskin, Seda Molecular Systems Design & Engineering, Vol. 5, Issue 2 https://doi.org/10.1039/c9me00163h	journal	January 2020
Benzothiazolium-functionalized NU-1000: a versatile material for carbon dioxide adsorption and cyanide luminescence sensing Luconi, Lapo; Mercuri, Giorgio; Islamoglu, Timur Journal of Materials Chemistry C, Vol. 8, Issue 22 https://doi.org/10.1039/d0tc01436b	journal	January 2020
Thiazole- and Thiadiazole-Based Metal–Organic Frameworks and Coordination Polymers for Luminescent Applications Mercuri, Giorgio; Giambastiani, Giuliano; Rossin, Andrea Inorganics, Vol. 7, Issue 12 https://doi.org/10.3390/inorganics7120144	journal	December 2019

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
chemistry
engineering
science & technology
materials science
metal-organic frameworks (MOFs)
carbon dioxide
porous materials
thiazole ligands
zirconium
carbon capture and sequestration (CCS)
carbon capture and utilization (CCU)
heterogeneous catalysis
grand canonical Monte Carlo
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