Surface Modification Strategy for Enhanced NO₂ Capture in Metal–Organic Frameworks

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...

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Bibliografiska uppgifter

Huvudupphov:	Dionysios Raptis, Charalampos Livas, George Stavroglou, Rafaela Maria Giappa, Emmanuel Tylianakis, Taxiarchis Stergiannakos, George E. Froudakis
Materialtyp:	Artigo
Språk:	Inglês
Utgiven:	MDPI AG 2022-05-01
Serie:	Molecules
Ämnen:	metal–organic frameworks (MOFs) nitrogen dioxide (NO<sub>2</sub>) adsorption density functional theory (DFT) grand canonical Monte Carlo (GCMC) functional group (FG)
Länkar:	https://www.mdpi.com/1420-3049/27/11/3448
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