Multiscale Theoretical Study of Sulfur Dioxide (SO<sub>2</sub>) Adsorption in Metal–Organic Frameworks

Multiscale Theoretical Study of Sulfur Dioxide (SO<sub>2</sub>) Adsorption in Metal–Organic Frameworks

In the present work, we used DFT in order to study the interaction of SO<sub>2</sub> with 41 strategically functionalized benzenes that can be incorporated in MOF linkers. The interaction energy of phenyl phosphonic acid (–PO<sub>3</sub>H<sub>2</sub>) with SO<s...

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Bibliographic Details
Main Authors: Charalampos G. Livas, Dionysios Raptis, Emmanuel Tylianakis, George E. Froudakis
Format: Article
Language:English
Published: MDPI AG 2023-03-01
Series:Molecules
Subjects:
Metal–Organic Frameworks (MOFs)
sulfur dioxide (SO<sub>2</sub>)
Density Functional Theory (DFT)
Grand Canonical Monte Carlo (GCMC)
Online Access:https://www.mdpi.com/1420-3049/28/7/3122

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https://www.mdpi.com/1420-3049/28/7/3122

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