{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,5]],"date-time":"2026-04-05T05:36:59Z","timestamp":1775367419360,"version":"3.50.1"},"reference-count":48,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2022,5,26]],"date-time":"2022-05-26T00:00:00Z","timestamp":1653523200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"European Regional Development Fund of the European Union","award":["T2E\u0394K-01976"],"award-info":[{"award-number":["T2E\u0394K-01976"]}]},{"name":"Operational Program Competitiveness, Entrepreneurship, and Innovation","award":["T2E\u0394K-01976"],"award-info":[{"award-number":["T2E\u0394K-01976"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>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\u2013organic 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\u2014an 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.<\/jats:p>","DOI":"10.3390\/molecules27113448","type":"journal-article","created":{"date-parts":[[2022,5,29]],"date-time":"2022-05-29T23:43:03Z","timestamp":1653867783000},"page":"3448","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Surface Modification Strategy for Enhanced NO2 Capture in Metal\u2013Organic Frameworks"],"prefix":"10.3390","volume":"27","author":[{"given":"Dionysios","family":"Raptis","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Crete, Voutes Campus, GR-71003 Heraklion, Crete, Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Charalampos","family":"Livas","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Crete, Voutes Campus, GR-71003 Heraklion, Crete, Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"George","family":"Stavroglou","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Crete, Voutes Campus, GR-71003 Heraklion, Crete, Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rafaela Maria","family":"Giappa","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Crete, Voutes Campus, GR-71003 Heraklion, Crete, Greece"},{"name":"Department of Materials Science and Technology, University of Crete, Voutes Campus, GR-71003 Heraklion, Crete, Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1747-2106","authenticated-orcid":false,"given":"Emmanuel","family":"Tylianakis","sequence":"additional","affiliation":[{"name":"Department of Materials Science and Technology, University of Crete, Voutes Campus, GR-71003 Heraklion, Crete, Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Taxiarchis","family":"Stergiannakos","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Crete, Voutes Campus, GR-71003 Heraklion, Crete, Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6907-1822","authenticated-orcid":false,"given":"George E.","family":"Froudakis","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Crete, Voutes Campus, GR-71003 Heraklion, Crete, Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,5,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"417","DOI":"10.1016\/S0360-1285(00)00011-3","article-title":"Modeling of Nitrogen Oxides Formation and Destruction in Combustion Systems","volume":"26","author":"Hill","year":"2000","journal-title":"Prog. 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