{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,9]],"date-time":"2026-06-09T12:11:24Z","timestamp":1781007084837,"version":"3.54.1"},"reference-count":53,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2022,1,4]],"date-time":"2022-01-04T00:00:00Z","timestamp":1641254400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Infrastructure PL-Grid","award":["plgzeodesign2021"],"award-info":[{"award-number":["plgzeodesign2021"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>In the present study we propose a more promising catalyst for the deNOx process to eliminate harmful nitrogen oxides from the environment. The study was performed with a computer calculation using density functional theory (DFT) based on an ab initio method. Two zeolite catalysts, FAU and MFI, were selected with additional Cu\u2013O\u2013Zn bimetallic dimer adsorbed inside the pores of both zeolites. Based on the analysis of preliminary studies, the most probable way of co-adsorption of nitric oxide and ammonia was selected, which became the initial configuration for the reaction mechanism. Two types of mechanisms were proposed: with hydroxyl groups on a bridged position of the dimer or a hydroxyl group on one of the metal atoms of the dimer. Based on the results, it was determined that the FAU zeolite with a bimetallic dimer and an OH group on the zinc atom was the most efficient configuration with a relatively low energy barrier. The real advantage of the Cu\u2013Zn system over FAU and MFI in hydrothermal conditions has been demonstrated in comparison to a conventional Cu\u2013Cu catalyst.<\/jats:p>","DOI":"10.3390\/molecules27010300","type":"journal-article","created":{"date-parts":[[2022,1,7]],"date-time":"2022-01-07T03:46:27Z","timestamp":1641527187000},"page":"300","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Theoretical Studies on the Mechanism of deNOx Process in Cu\u2013Zn Bimetallic System\u2014Comparison of FAU and MFI Zeolites"],"prefix":"10.3390","volume":"27","author":[{"given":"Izabela","family":"Kurzydym","sequence":"first","affiliation":[{"name":"Faculty of Chemical Engineering and Technology, Cracow University of Technology, Warszawska 24, 31-155 Cracow, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9322-940X","authenticated-orcid":false,"given":"Izabela","family":"Czekaj","sequence":"additional","affiliation":[{"name":"Faculty of Chemical Engineering and Technology, Cracow University of Technology, Warszawska 24, 31-155 Cracow, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,1,4]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"115983","DOI":"10.1016\/j.applthermaleng.2020.115983","article-title":"Performance of selective catalytic reduction (SCR) system in a diesel passenger car under real-world conditions","volume":"181","author":"Mera","year":"2020","journal-title":"Appl. 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