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 of existing...

Full description

Saved in:
Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2022-05, Vol.27 (11), p.3448
Main Authors: Raptis, Dionysios, Livas, Charalampos, Stavroglou, George, Giappa, Rafaela Maria, Tylianakis, Emmanuel, Stergiannakos, Taxiarchis, Froudakis, George E.
Format: Article
Language:English
Subjects:
Activated carbon
Adsorbents
Adsorption
Ambient temperature
Approximation
Benzene
Density functional theory
density functional theory (DFT)
functional group (FG)
Functional groups
grand canonical Monte Carlo (GCMC)
Hydrocarbons
Industrial gases
Metal-organic frameworks
metal–organic frameworks (MOFs)
Nitrogen dioxide
nitrogen dioxide (NO2)
Pollutants
Porous materials
Simulation
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 of existing metal–organic frameworks (MOFs) in order to enhance their uptake of NO2 molecules. Among the functional groups considered, the highest interaction energy with NO2 (5.4 kcal/mol) was found for phenyl hydrogen sulfate (-OSO3H) at the RI-DSD-BLYP/def2-TZVPP level of theory—an interaction almost three times larger than the corresponding binding energy for non-functionalized benzene (2.0 kcal/mol). The groups with the strongest NO2 interactions (-OSO3H, -PO3H2, -OPO3H2) were selected for functionalizing the linker of IRMOF-8 and investigating the trend in their NO2 uptake capacities with grand canonical Monte Carlo (GCMC) simulations at ambient temperature for a wide pressure range. The predicted isotherms show a profound enhancement of the NO2 uptake with the introduction of the strongly-binding functional groups in the framework, rendering them promising modification candidates for improving the NO2 uptake performance not only in MOFs but also in various other porous materials.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules27113448