{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T02:14:57Z","timestamp":1790907297160,"version":"4.1.0"},"reference-count":40,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2024,9,28]],"date-time":"2024-09-28T00:00:00Z","timestamp":1727481600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Bulgarian National Science Fund of the Bulgarian Ministry of Education and Science","award":["KII-06-H59\/6 (2021)"],"award-info":[{"award-number":["KII-06-H59\/6 (2021)"]}]},{"name":"Bulgarian National Science Fund of the Bulgarian Ministry of Education and Science","award":["BG05M2OP001-1.001-0008"],"award-info":[{"award-number":["BG05M2OP001-1.001-0008"]}]},{"name":"Bulgarian National Science Fund of the Bulgarian Ministry of Education and Science","award":["D01-325\/01.12.2023"],"award-info":[{"award-number":["D01-325\/01.12.2023"]}]},{"name":"European Regional Development Fund","award":["KII-06-H59\/6 (2021)"],"award-info":[{"award-number":["KII-06-H59\/6 (2021)"]}]},{"name":"European Regional Development Fund","award":["BG05M2OP001-1.001-0008"],"award-info":[{"award-number":["BG05M2OP001-1.001-0008"]}]},{"name":"European Regional Development Fund","award":["D01-325\/01.12.2023"],"award-info":[{"award-number":["D01-325\/01.12.2023"]}]},{"name":"National Roadmap for RI","award":["KII-06-H59\/6 (2021)"],"award-info":[{"award-number":["KII-06-H59\/6 (2021)"]}]},{"name":"National Roadmap for RI","award":["BG05M2OP001-1.001-0008"],"award-info":[{"award-number":["BG05M2OP001-1.001-0008"]}]},{"name":"National Roadmap for RI","award":["D01-325\/01.12.2023"],"award-info":[{"award-number":["D01-325\/01.12.2023"]}]},{"name":"MES of the Republic of Bulgaria","award":["KII-06-H59\/6 (2021)"],"award-info":[{"award-number":["KII-06-H59\/6 (2021)"]}]},{"name":"MES of the Republic of Bulgaria","award":["BG05M2OP001-1.001-0008"],"award-info":[{"award-number":["BG05M2OP001-1.001-0008"]}]},{"name":"MES of the Republic of Bulgaria","award":["D01-325\/01.12.2023"],"award-info":[{"award-number":["D01-325\/01.12.2023"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>The reactivity of nitrogen oxide, NO, as a ligand in complexes with [Fe2-S2] and [Co2-S2] non-planar rhombic cores is examined by density functional theory (DFT). The cobalt-containing nitrosyl complexes are less stable than the iron complexes because the Co-S bonds in the [Co2-S2] core are weakened upon NO coordination. Various positions of NO were examined, including its binding to sulfur centers. The release of NO molecules can be monitored photochemically. The ability of NO to form a (NO)2 dimer provides a favorable route of electrochemical reduction, as protonation significantly stabilizes the dimeric species over the monomers. The quasilinear dimer ONNO, with trans-orientation of oxygen atoms, gains higher stability under protonation and reduction via proton\u2013electron transfer. The first two reduction steps lead to an N2O intermediate, whose reduction is more energy demanding: in the two latter reaction steps the highest energy barrier for Co2S2(CO)6 is 109 kJ mol\u22121, and for Fe2S2(CO)6, it is 133 kJ mol\u22121. Again, the presence of favorable light absorption bands allows for a photochemical route to overcome these energy barriers. All elementary steps are exothermic, and the final products are molecular nitrogen and water.<\/jats:p>","DOI":"10.3390\/ma17194764","type":"journal-article","created":{"date-parts":[[2024,9,30]],"date-time":"2024-09-30T06:39:35Z","timestamp":1727678375000},"page":"4764","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Adsorption and Catalytic Reduction of Nitrogen Oxides (NO, N2O) on Disulfide Cluster Complexes of Cobalt and Iron\u2014A Density Functional Study"],"prefix":"10.3390","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8345-3763","authenticated-orcid":false,"given":"Ellie L.","family":"Uzunova","sequence":"first","affiliation":[{"name":"Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ivelina M.","family":"Georgieva","sequence":"additional","affiliation":[{"name":"Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,9,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1434","DOI":"10.1016\/j.envpol.2018.09.062","article-title":"Air pollution-derived PM2.5 impairs mitochondrial function in healthy and chronic obstructive pulmonary diseased human bronchial epithelial cells","volume":"243","author":"Leclercq","year":"2018","journal-title":"Environ. 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