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Herein, by anchoring Cr-oxo\/-oxyhydroxides on UiO-66 metal\u2013organic frameworks, we demonstrate that reactive anionic oxyl radicals can be formed by controlling the coordination environment based on the results of density functional theory calculations. The anionic oxyl radicals produced at the completely oxidized CrVI site acted as the active species for facile methane activation. The thermodynamically stable CrVI-oxo\/-oxyhydroxides with the anionic oxyl radicals catalyze the activation of the methane C\u2013H bond through a homolytic mechanism. An analysis of the results showed that the catalytic performance of the active oxyl species correlates with the reaction energy of methane activation and H adsorption energies. Following methanol formation, N2O can regenerate the active sites on the most stable CrVI oxyhydroxides, i.e., the Cr(O)4Hf species. The present study demonstrated that the anionic oxyl radicals formed on the anchored CrVI oxyhydroxides by tuning the coordination environment enabled facile methane activation and facilitated methanol production.<\/jats:p>","DOI":"10.1063\/5.0201753","type":"journal-article","created":{"date-parts":[[2024,4,1]],"date-time":"2024-04-01T10:15:09Z","timestamp":1711966509000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":1,"title":["Anionic oxyl radical formed on CrVI-oxo anchored on the defect site of the UiO-66 node facilitates methane to methanol conversion"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6756-6381","authenticated-orcid":false,"given":"Yuyao","family":"Qin","sequence":"first","affiliation":[{"name":"Collaborative Innovation Center of Chemical Science and Engineering, Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University 1 , Tianjin 300072, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Liwen","family":"Li","sequence":"additional","affiliation":[{"name":"Collaborative Innovation Center of Chemical Science and Engineering, Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University 1 , Tianjin 300072, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Huixian","family":"Liu","sequence":"additional","affiliation":[{"name":"Collaborative Innovation Center of Chemical Science and Engineering, Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University 1 , Tianjin 300072, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jinyu","family":"Han","sequence":"additional","affiliation":[{"name":"Collaborative Innovation Center of Chemical Science and Engineering, Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University 1 , Tianjin 300072, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8305-3655","authenticated-orcid":false,"given":"Hua","family":"Wang","sequence":"additional","affiliation":[{"name":"Collaborative Innovation Center of Chemical Science and Engineering, Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University 1 , Tianjin 300072, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8681-9994","authenticated-orcid":false,"given":"Xinli","family":"Zhu","sequence":"additional","affiliation":[{"name":"Collaborative Innovation Center of Chemical Science and Engineering, Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University 1 , Tianjin 300072, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6026-6693","authenticated-orcid":false,"given":"Qingfeng","family":"Ge","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, Southern Illinois University 2 , Carbondale, Illinois 62901, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2024,4,1]]},"reference":[{"key":"2024040110150065100_c1","doi-asserted-by":"publisher","first-page":"6359","DOI":"10.1021\/acs.chemrev.2c00439","article-title":"Methane oxidation to methanol","volume":"123","year":"2023","journal-title":"Chem. 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