NDLI: Multiscale Theoretical Study of Sulfur Dioxide (SO<sub>2</sub>) Adsorption in Metal-Organic Frameworks.

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Multiscale Theoretical Study of Sulfur Dioxide (SO₂) Adsorption in Metal-Organic Frameworks.

Content Provider	Europe PMC
Author	Livas, Charalampos G. Raptis, Dionysios Tylianakis, Emmanuel Froudakis, George E.
Editor	Rabilloud, Franck
Copyright Year	2023
Abstract	In the present work, we used DFT in order to study the interaction of SO₂ with 41 strategically functionalized benzenes that can be incorporated in MOF linkers. The interaction energy of phenyl phosphonic acid (-PO₃H₂) with SO₂ was determined to be the strongest (-10.1 kcal/mol), which is about 2.5 times greater than the binding energy with unfunctionalized benzene (-4.1 kcal/mol). To better understand the nature of SO₂ interactions with functionalized benzenes, electron redistribution density maps of the relevant complexes with SO₂ were created. In addition, three of the top performing functional groups were selected (-PO₃H₂, -CNH₂NOH, -OSO₃H) to modify the IRMOF-8 organic linker and calculate its SO₂ adsorption capacity with Grand Canonical Monte Carlo (GCMC) simulations. Our results showed a great increase in the absolute volumetric uptake at low pressures, indicating that the suggested functionalization technique can be used to enhance the SO₂ uptake capability not only in MOFs but in a variety of porous materials.
Journal	Molecules
Volume Number	28
DOI	10.3390/molecules28073122
PubMed Central reference number	PMC10096088
Issue Number	7
PubMed reference number	37049885
e-ISSN	14203049
Language	English
Publisher	Molecular Diversity Preservation International (MDPI)
Publisher Date	2023-03-31
Access Restriction	Open
Subject Keyword	Metal–Organic Frameworks (MOFs) sulfur dioxide (SO2) Density Functional Theory (DFT) Grand Canonical Monte Carlo (GCMC)
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Medicine Chemistry Drug Discovery Pharmaceutical Science Analytical Chemistry Molecular Medicine Organic Chemistry

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Multiscale Theoretical Study of Sulfur Dioxide (SO2) Adsorption in Metal-Organic Frameworks.

Multiscale Theoretical Study of Sulfur Dioxide (SO₂) Adsorption in Metal-Organic Frameworks.