Surface Modification Strategy for Enhanced NO₂ Capture in Metal-Organic Frameworks.

ABSTRACT: 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

SUBMITTER: Raptis D 

PROVIDER: S-EPMC9182044 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature