Dataset Information

Surface Modification Strategy for Enhanced NO₂ Capture in Metal-Organic Frameworks.

ABSTRACT: The interaction strength of nitrogen dioxide (NO₂) with a set of 43 functionalized benzene molecules was investigated by performing density functional theory (DFT) calculations. The functional groups under study were strategically selected as potential modifications of the organic linker of existing metal-organic frameworks (MOFs) in order to enhance their uptake of NO₂ molecules. Among the functional groups considered, the highest interaction energy with NO₂ (5.4 kcal/mol) was found for phenyl hydrogen sulfate (-OSO₃H) at the RI-DSD-BLYP/def2-TZVPP level of theory-an interaction almost three times larger than the corresponding binding energy for non-functionalized benzene (2.0 kcal/mol). The groups with the strongest NO₂ interactions (-OSO₃H, -PO₃H₂, -OPO₃H₂) were selected for functionalizing the linker of IRMOF-8 and investigating the trend in their NO₂ uptake capacities with grand canonical Monte Carlo (GCMC) simulations at ambient temperature for a wide pressure range. The predicted isotherms show a profound enhancement of the NO₂ uptake with the introduction of the strongly-binding functional groups in the framework, rendering them promising modification candidates for improving the NO₂ uptake performance not only in MOFs but also in various other porous materials.

SUBMITTER: Raptis D

PROVIDER: S-EPMC9182044 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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Surface Modification Strategy for Enhanced NO2 Capture in Metal-Organic Frameworks.

Raptis Dionysios D Livas Charalampos C Stavroglou George G Giappa Rafaela Maria RM Tylianakis Emmanuel E Stergiannakos Taxiarchis T Froudakis George E GE

Molecules (Basel, Switzerland) 20220526 11

The interaction strength of nitrogen dioxide (NO2) with a set of 43 functionalized benzene molecules was investigated by performing density functional theory (DFT) calculations. The functional groups under study were strategically selected as potential modifications of the organic linker of existing metal-organic frameworks (MOFs) in order to enhance their uptake of NO2 molecules. Among the functional groups considered, the highest interaction energy with NO2 (5. ...[more]

PMID: 35684386

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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.

Dataset Information

Surface Modification Strategy for Enhanced NO₂ Capture in Metal-Organic Frameworks.

Publications

Surface Modification Strategy for Enhanced NO<sub>2</sub> Capture in Metal-Organic Frameworks.

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