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Capture and Separation of SO₂ Traces in Metal-Organic Frameworks via Pre-Synthetic Pore Environment Tailoring by Methyl Groups.

ABSTRACT: Herein, we report a pre-synthetic pore environment design strategy to achieve stable methyl-functionalized metal-organic frameworks (MOFs) for preferential SO₂ binding and thus enhanced low (partial) pressure SO₂ adsorption and SO₂ /CO₂ separation. The enhanced sorption performance is for the first time attributed to an optimal pore size by increasing methyl group densities at the benzenedicarboxylate linker in [Ni₂ (BDC-X)₂ DABCO] (BDC-X=mono-, di-, and tetramethyl-1,4-benzenedicarboxylate/terephthalate; DABCO=1,4-diazabicyclo[2,2,2]octane). Monte Carlo simulations and first-principles density functional theory (DFT) calculations demonstrate the key role of methyl groups within the pore surface on the preferential SO₂ affinity over the parent MOF. The SO₂ separation potential by methyl-functionalized MOFs has been validated by gas sorption isotherms, ideal adsorbed solution theory calculations, simulated and experimental breakthrough curves, and DFT calculations.

SUBMITTER: Xing S

PROVIDER: S-EPMC8457122 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Despite the known impacts on climate change of carbon dioxide emissions, the continued use of fossil fuels for energy generation leading to the emission of carbon dioxide (CO2) into the atmosphere is evident. Therefore, innovation to address and reduce CO2 emissions from industrial operations remains an urgent and crucial priority. A viable strategy in the area is postcombustion capture mainly through absorption by aqueous alkanolamines, which focuses on the separation of CO2 from flue gas, despite its limitations. Within this context, porous materials, particularly metal-organic frameworks (MOFs), have arisen as favorable alternatives owing to their significant adsorption capacity, selectivity, and reduced regeneration energy demands. This research evaluates the engineering insights into tailored MOFs for enhanced CO2 capture, focusing on three series of MOFs (ZIF, UiO-66, and BTC) to investigate the effects of organic ligands, functional groups, and metal ions. The evaluation encompassed a range of aspects including adsorption isotherms of pure gases [CO2 and nitrogen (N2)] and mixed gas mixture (CO2 and N2 with 15:85% ratio), along with utilization of the ideal adsorbed solution theory (IAST) to simulate multicomponent gas adsorption isotherms. Moreover, the reliability of IAST for mixed gas adsorption prediction has been investigated in detail. The research offers valuable insights into the correlation between the characteristics of MOFs and their effectiveness in gas separation and how these characteristics contribute to the differences between IAST predictions and experimental results. The findings enhance the understanding of how to enhance MOF characteristics in order to reduce CO2 emissions and also highlight the need for advanced models that consider thermodynamic nonidealities to accurately predict the behavior of mixed gas adsorption in MOFs. As a result, the incorporation of MOFs with enhanced predictability and reliability into CO2 capture industrial processes is facilitated.

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Capture and Separation of SO₂ Traces in Metal-Organic Frameworks via Pre-Synthetic Pore Environment Tailoring by Methyl Groups.

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Dataset Information

Capture and Separation of SO2 Traces in Metal-Organic Frameworks via Pre-Synthetic Pore Environment Tailoring by Methyl Groups.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

Capture and Separation of SO₂ Traces in Metal-Organic Frameworks via Pre-Synthetic Pore Environment Tailoring by Methyl Groups.