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Neutron diffraction structural study of CO₂ binding in mixed-metal CPM-200 metal-organic frameworks.

ABSTRACT: Metal-organic frameworks featuring open metal coordination sites have been widely studied for the separation of gas mixtures. For CO₂/N₂ separations, these materials have shown considerable promise. Herein, we report the characterization of a subset of the well-known PCN-250 class of frameworks upon CO₂ adsorption via powder neutron diffraction methods. Noteably, in contrast to previously reported data, they display only moderate CO₂ adsorption enthalpies, based on metal cation-CO₂ interactions. Further, we show charge balance in these materials is likely achieved via ligand vacancies rather than the presence of ?₃-OH groups in the trimetallic cluster that comprises them.

SUBMITTER: Campanella AJ

PROVIDER: S-EPMC7874966 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature

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Neutron diffraction structural study of CO2 binding in mixed-metal CPM-200 metal-organic frameworks.

Campanella Anthony J AJ Trump Benjamin A BA Gosselin Aeri J AJ Bloch Eric D ED Brown Craig M CM

Chemical communications (Cambridge, England) 20200203 17

Metal-organic frameworks featuring open metal coordination sites have been widely studied for the separation of gas mixtures. For CO2/N2 separations, these materials have shown considerable promise. Herein, we report the characterization of a subset of the well-known PCN-250 class of frameworks upon CO2 adsorption via powder neutron diffraction methods. Noteably, in contrast to previously reported data, they display only moderate CO2 adsorption enthalp ...[more]

PMID: 32010906

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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

Neutron diffraction structural study of CO₂ binding in mixed-metal CPM-200 metal-organic frameworks.

Publications

Neutron diffraction structural study of CO<sub>2</sub> binding in mixed-metal CPM-200 metal-organic frameworks.

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