Surface Modification Strategy for Enhanced NO<sub>2</sub> Capture in Metal–Organic Frameworks
The interaction strength of nitrogen dioxide (NO<sub>2</sub>) 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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| Hauptverfasser: | , , , , , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
MDPI AG
2022-05-01
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| Schriftenreihe: | Molecules |
| Schlagworte: | |
| Online-Zugang: | https://www.mdpi.com/1420-3049/27/11/3448 |
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