{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T06:38:36Z","timestamp":1789713516184,"version":"4.0.1"},"reference-count":133,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2022,2,23]],"date-time":"2022-02-23T00:00:00Z","timestamp":1645574400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22122305"],"award-info":[{"award-number":["22122305"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22121001"],"award-info":[{"award-number":["22121001"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22073077"],"award-info":[{"award-number":["22073077"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemSusChem"],"published-print":{"date-parts":[[2022,4,7]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Cluster\u2010continuum model calculations were conducted to decipher the mechanism of water oxidation catalyzed by a mononuclear copper complex. Among various O\u2212O bond formation mechanisms investigated in this study, the most favorable pathway involved the nucleophilic attack of OH<jats:sup>\u2212<\/jats:sup> onto the <jats:sup>.+<\/jats:sup>L\u2212Cu<jats:sup>II<\/jats:sup>\u2212OH<jats:sup>\u2212<\/jats:sup> intermediate. During such process, the initial binding of OH<jats:sup>\u2212<\/jats:sup> to the proximity of <jats:sup>.+<\/jats:sup>L\u2212Cu<jats:sup>II<\/jats:sup>\u2212OH<jats:sup>\u2212<\/jats:sup> would result in the spontaneous oxidation of OH<jats:sup>\u2212<\/jats:sup>, leading to OH\u22c5 radical and Cu<jats:sup>II<\/jats:sup>\u2212OH<jats:sup>\u2212<\/jats:sup> species. The further O\u2212O coupling between OH\u22c5 radical and Cu<jats:sup>II<\/jats:sup>\u2212OH<jats:sup>\u2212<\/jats:sup> was associated with a barrier of 14.8\u2005kcal\u2009mol<jats:sup>\u22121<\/jats:sup>, leading to the formation of H<jats:sub>2<\/jats:sub>O<jats:sub>2<\/jats:sub> intermediate. Notably, the formation of \u201cCu<jats:sup>III<\/jats:sup>\u2212O<jats:sup>.\u2212<\/jats:sup>\u201d species, a widely proposed active species for O\u2212O bond formation, was found to be thermodynamically unfavorable and could be bypassed during the catalytic reactions. On the basis the present calculations, a catalytic cycle of the mononuclear copper complex\u2010catalyzed water oxidation was proposed.<\/jats:p>","DOI":"10.1002\/cssc.202102508","type":"journal-article","created":{"date-parts":[[2022,1,25]],"date-time":"2022-01-25T22:08:21Z","timestamp":1643148501000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Molecular Mechanism of the Mononuclear Copper Complex\u2010Catalyzed Water Oxidation from Cluster\u2010Continuum Model Calculations"],"prefix":"10.1002","volume":"15","author":[{"given":"Peng","family":"Wu","sequence":"first","affiliation":[{"name":"State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry College of Chemistry and Chemical Engineering Xiamen University  Xiamen 360015 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shengheng","family":"Yan","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry College of Chemistry and Chemical Engineering Xiamen University  Xiamen 360015 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenhan","family":"Fang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry College of Chemistry and Chemical Engineering Xiamen University  Xiamen 360015 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3353-9411","authenticated-orcid":false,"given":"Binju","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry College of Chemistry and Chemical Engineering Xiamen University  Xiamen 360015 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2022,2,23]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"crossref","first-page":"421","DOI":"10.1038\/s41586-018-0681-2","volume":"563","author":"Kern J.","year":"2018","journal-title":"Nature"},{"key":"e_1_2_8_2_1","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1111\/j.1751-1097.1970.tb06017.x","volume":"11","author":"Kok B.","year":"1970","journal-title":"Photochem. Photobiol."},{"key":"e_1_2_8_3_1","doi-asserted-by":"crossref","first-page":"14120","DOI":"10.1021\/acs.chemrev.6b00398","volume":"116","author":"Hunter B. M.","year":"2016","journal-title":"Chem. Rev."},{"key":"e_1_2_8_4_1","doi-asserted-by":"crossref","first-page":"11863","DOI":"10.1021\/cr400572f","volume":"114","author":"K\u00e4rk\u00e4s M. D.","year":"2014","journal-title":"Chem. Rev."},{"key":"e_1_2_8_5_1","doi-asserted-by":"crossref","first-page":"1822","DOI":"10.1016\/S1872-2067(19)63284-5","volume":"40","author":"Huang L.","year":"2019","journal-title":"Chin. J. Catal."},{"key":"e_1_2_8_6_1","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1016\/S1872-2067(18)63177-8","volume":"40","author":"Li P.","year":"2019","journal-title":"Chin. J. Catal."},{"key":"e_1_2_8_7_1","doi-asserted-by":"crossref","first-page":"8134","DOI":"10.1039\/c2ee21494f","volume":"5","author":"Cao R.","year":"2012","journal-title":"Energy Environ. Sci."},{"key":"e_1_2_8_8_1","doi-asserted-by":"crossref","first-page":"3717","DOI":"10.1021\/acs.chemrev.6b00299","volume":"117","author":"Zhang W.","year":"2017","journal-title":"Chem. Rev."},{"key":"e_1_2_8_9_1","doi-asserted-by":"crossref","first-page":"4236","DOI":"10.1002\/cssc.201701374","volume":"10","author":"Liao R.-Z.","year":"2017","journal-title":"ChemSusChem"},{"key":"e_1_2_8_10_1","doi-asserted-by":"crossref","first-page":"2663","DOI":"10.1039\/D0CS01191F","volume":"50","author":"Du J.","year":"2021","journal-title":"Chem. Soc. Rev."},{"key":"e_1_2_8_11_1","doi-asserted-by":"crossref","first-page":"2216","DOI":"10.1039\/C8CS00897C","volume":"48","author":"Zhang B.","year":"2019","journal-title":"Chem. Soc. Rev."},{"key":"e_1_2_8_12_1","doi-asserted-by":"crossref","first-page":"1712","DOI":"10.1021\/acscatal.6b03253","volume":"7","author":"Funes-Ardoiz I.","year":"2017","journal-title":"ACS Catal."},{"key":"e_1_2_8_13_1","doi-asserted-by":"crossref","first-page":"3591","DOI":"10.1021\/ic3028176","volume":"52","author":"Maji S.","year":"2013","journal-title":"Inorg. Chem."},{"key":"e_1_2_8_14_1","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1002\/anie.201307509","volume":"53","author":"Lopez I.","year":"2014","journal-title":"Angew. Chem. Int. Ed."},{"key":"e_1_2_8_14_2","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1002\/ange.201307509","volume":"126","year":"2014","journal-title":"Angew. Chem."},{"key":"e_1_2_8_15_1","doi-asserted-by":"crossref","first-page":"24","DOI":"10.1021\/ja409974b","volume":"136","author":"Neudeck S.","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_16_1","doi-asserted-by":"crossref","first-page":"504","DOI":"10.1021\/ar400169p","volume":"47","author":"Sala X.","year":"2014","journal-title":"Acc. Chem. Res."},{"key":"e_1_2_8_17_1","doi-asserted-by":"crossref","first-page":"2508","DOI":"10.1021\/acs.inorgchem.5b02869","volume":"55","author":"Neudeck S.","year":"2016","journal-title":"Inorg. Chem."},{"key":"e_1_2_8_18_1","doi-asserted-by":"crossref","first-page":"460","DOI":"10.1016\/S1872-2067(20)63671-3","volume":"42","author":"Zhuo Q.","year":"2021","journal-title":"Chin. J. Catal."},{"key":"e_1_2_8_19_1","doi-asserted-by":"crossref","first-page":"2238","DOI":"10.1002\/ejic.202000184","volume":"2020","author":"Yang Y.","year":"2020","journal-title":"Eur. J. Inorg. Chem."},{"key":"e_1_2_8_20_1","doi-asserted-by":"crossref","first-page":"3448","DOI":"10.1002\/cssc.201601171","volume":"9","author":"Abdel-Magied A. F.","year":"2016","journal-title":"ChemSusChem"},{"key":"e_1_2_8_21_1","doi-asserted-by":"crossref","first-page":"4000","DOI":"10.1002\/anie.201910614","volume":"59","author":"Shi J.","year":"2020","journal-title":"Angew. Chem. Int. Ed."},{"key":"e_1_2_8_21_2","doi-asserted-by":"crossref","first-page":"4029","DOI":"10.1002\/ange.201910614","volume":"132","year":"2020","journal-title":"Angew. Chem."},{"key":"e_1_2_8_22_1","doi-asserted-by":"crossref","first-page":"5565","DOI":"10.1021\/jacs.8b12862","volume":"141","author":"Zhang B.","year":"2019","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_23_1","doi-asserted-by":"crossref","first-page":"4375","DOI":"10.1021\/acscatal.7b03768","volume":"8","author":"Daniel Q.","year":"2018","journal-title":"ACS Catal."},{"key":"e_1_2_8_24_1","doi-asserted-by":"crossref","first-page":"9175","DOI":"10.1021\/ic302448d","volume":"52","author":"DePasquale J.","year":"2013","journal-title":"Inorg. Chem."},{"key":"e_1_2_8_25_1","doi-asserted-by":"crossref","first-page":"16017","DOI":"10.1021\/ja104775j","volume":"132","author":"Blakemore J. D.","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_26_1","doi-asserted-by":"crossref","first-page":"3937","DOI":"10.1021\/cs501160x","volume":"4","author":"Liao R.-Z.","year":"2014","journal-title":"ACS Catal."},{"key":"e_1_2_8_27_1","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1002\/anie.202014556","volume":"60","author":"Wang C.","year":"2021","journal-title":"Angew. Chem. Int. Ed."},{"key":"e_1_2_8_27_2","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1002\/ange.202014556","volume":"133","year":"2021","journal-title":"Angew. Chem."},{"key":"e_1_2_8_28_1","doi-asserted-by":"crossref","first-page":"8189","DOI":"10.1021\/ja5040182","volume":"136","author":"Santoni M.-P.","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_29_1","doi-asserted-by":"crossref","first-page":"21148","DOI":"10.1021\/acs.jpcc.6b03029","volume":"120","author":"Fernando A.","year":"2016","journal-title":"J. Phys. Chem. C"},{"key":"e_1_2_8_30_1","doi-asserted-by":"crossref","first-page":"1839","DOI":"10.1002\/anie.199418391","volume":"33","author":"Naruta Y.","year":"1994","journal-title":"Angew. Chem. Int. Ed."},{"key":"e_1_2_8_30_2","doi-asserted-by":"crossref","first-page":"1964","DOI":"10.1002\/ange.19941061829","volume":"106","year":"1994","journal-title":"Angew. Chem."},{"key":"e_1_2_8_31_1","doi-asserted-by":"crossref","first-page":"3985","DOI":"10.1039\/b922087a","volume":"39","author":"Cady C. W.","year":"2010","journal-title":"Dalton Trans."},{"key":"e_1_2_8_32_1","doi-asserted-by":"crossref","first-page":"1860","DOI":"10.1016\/S1872-2067(19)63306-1","volume":"40","author":"Zhang Y.","year":"2019","journal-title":"Chin. J. Catal."},{"key":"e_1_2_8_33_1","doi-asserted-by":"crossref","first-page":"191","DOI":"10.1039\/C8SC03764G","volume":"10","author":"Liu H.","year":"2019","journal-title":"Chem. Sci."},{"key":"e_1_2_8_34_1","doi-asserted-by":"crossref","first-page":"14613","DOI":"10.1021\/jacs.1c05204","volume":"143","author":"Li X.","year":"2021","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_35_1","doi-asserted-by":"crossref","first-page":"903","DOI":"10.1002\/cssc.201601538","volume":"10","author":"Li Y.-Y.","year":"2017","journal-title":"ChemSusChem"},{"key":"e_1_2_8_36_1","doi-asserted-by":"crossref","first-page":"10990","DOI":"10.1021\/ja104766z","volume":"132","author":"Ellis W. C.","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_37_1","doi-asserted-by":"crossref","first-page":"807","DOI":"10.1038\/nchem.1140","volume":"3","author":"Fillol J. L.","year":"2011","journal-title":"Nat. Chem."},{"key":"e_1_2_8_38_1","doi-asserted-by":"crossref","first-page":"3304","DOI":"10.1002\/ejic.201800451","author":"Annunziata A.","year":"2018","journal-title":"Eur. J. Inorg. Chem."},{"key":"e_1_2_8_39_1","doi-asserted-by":"crossref","first-page":"1789","DOI":"10.1002\/anie.201209116","volume":"52","author":"Chen G.","year":"2013","journal-title":"Angew. Chem. Int. Ed."},{"key":"e_1_2_8_39_2","doi-asserted-by":"crossref","first-page":"1833","DOI":"10.1002\/ange.201209116","volume":"125","year":"2013","journal-title":"Angew. Chem."},{"key":"e_1_2_8_40_1","doi-asserted-by":"crossref","first-page":"9522","DOI":"10.1021\/ic401180r","volume":"52","author":"Hong D.","year":"2013","journal-title":"Inorg. Chem."},{"key":"e_1_2_8_41_1","doi-asserted-by":"crossref","first-page":"1241","DOI":"10.1016\/S1872-2067(20)63767-6","volume":"42","author":"Fukuzumi S.","year":"2021","journal-title":"Chin. J. Catal."},{"key":"e_1_2_8_42_1","doi-asserted-by":"crossref","first-page":"12467","DOI":"10.1002\/anie.202100060","volume":"60","author":"Zhang H.-T.","year":"2021","journal-title":"Angew. Chem. Int. Ed."},{"key":"e_1_2_8_43_1","doi-asserted-by":"crossref","first-page":"411","DOI":"10.1039\/c0sc00281j","volume":"1","author":"McGuire R.","year":"2010","journal-title":"Chem. Sci."},{"key":"e_1_2_8_44_1","doi-asserted-by":"crossref","first-page":"2068","DOI":"10.1021\/ja109681d","volume":"133","author":"Huang Z.","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_45_1","doi-asserted-by":"crossref","first-page":"29716","DOI":"10.1016\/j.ijhydene.2017.10.066","volume":"42","author":"Liu S.","year":"2017","journal-title":"Int. J. Hydrogen Energy"},{"key":"e_1_2_8_46_1","doi-asserted-by":"crossref","first-page":"1883","DOI":"10.1039\/C3CP54361G","volume":"16","author":"Lei H.","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"e_1_2_8_47_1","doi-asserted-by":"crossref","first-page":"18070","DOI":"10.1021\/ja2078015","volume":"133","author":"Stubbert B. D.","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_48_1","doi-asserted-by":"crossref","first-page":"6195","DOI":"10.1039\/C7CC02400B","volume":"53","author":"Sun H.","year":"2017","journal-title":"Chem. Commun."},{"key":"e_1_2_8_49_1","doi-asserted-by":"crossref","first-page":"2315","DOI":"10.1021\/jz3008535","volume":"3","author":"Lai W.","year":"2012","journal-title":"J. Phys. Chem. Lett."},{"key":"e_1_2_8_50_1","doi-asserted-by":"crossref","first-page":"1557","DOI":"10.1021\/jacs.8b00032","volume":"140","author":"Du H.-Y.","year":"2018","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_51_1","doi-asserted-by":"crossref","first-page":"1976","DOI":"10.1002\/anie.202011069","volume":"60","author":"Li F.","year":"2021","journal-title":"Angew. Chem. Int. Ed."},{"key":"e_1_2_8_51_2","doi-asserted-by":"crossref","first-page":"2004","DOI":"10.1002\/ange.202011069","volume":"133","year":"2021","journal-title":"Angew. Chem."},{"key":"e_1_2_8_52_1","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1016\/j.jcat.2015.12.003","volume":"335","author":"Wang L.","year":"2016","journal-title":"J. Catal."},{"key":"e_1_2_8_53_1","doi-asserted-by":"crossref","first-page":"13638","DOI":"10.1021\/acs.inorgchem.7b02166","volume":"56","author":"Wang D.","year":"2017","journal-title":"Inorg. Chem."},{"key":"e_1_2_8_54_1","doi-asserted-by":"crossref","first-page":"353","DOI":"10.1016\/j.electacta.2017.11.061","volume":"258","author":"Lin J.","year":"2017","journal-title":"Electrochim. Acta"},{"key":"e_1_2_8_55_1","doi-asserted-by":"crossref","first-page":"547","DOI":"10.1039\/C8DT03990A","volume":"48","author":"Feizi H.","year":"2019","journal-title":"Dalton Trans."},{"key":"e_1_2_8_56_1","doi-asserted-by":"crossref","first-page":"394","DOI":"10.1002\/cssc.201601151","volume":"10","author":"Guo D.","year":"2017","journal-title":"ChemSusChem"},{"key":"e_1_2_8_57_1","doi-asserted-by":"crossref","first-page":"5604","DOI":"10.1021\/acs.inorgchem.5b00924","volume":"54","author":"Han Y.","year":"2015","journal-title":"Inorg. Chem."},{"key":"e_1_2_8_58_1","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1002\/cctc.201901439","volume":"12","author":"Pan H.","year":"2020","journal-title":"ChemCatChem"},{"key":"e_1_2_8_59_1","doi-asserted-by":"crossref","first-page":"10737","DOI":"10.1039\/C8DT01323C","volume":"47","author":"Nestke S.","year":"2018","journal-title":"Dalton Trans."},{"key":"e_1_2_8_60_1","doi-asserted-by":"crossref","first-page":"498","DOI":"10.1038\/nchem.1350","volume":"4","author":"Barnett S. M.","year":"2012","journal-title":"Nat. Chem."},{"key":"e_1_2_8_61_1","doi-asserted-by":"crossref","first-page":"3384","DOI":"10.1021\/acscatal.7b00494","volume":"7","author":"Fisher K. J.","year":"2017","journal-title":"ACS Catal."},{"key":"e_1_2_8_62_1","doi-asserted-by":"crossref","first-page":"2048","DOI":"10.1021\/ja3097515","volume":"135","author":"Zhang M.-T.","year":"2013","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_63_1","doi-asserted-by":"crossref","first-page":"1338","DOI":"10.1016\/S1872-2067(20)63729-9","volume":"42","author":"Chen Q.","year":"2021","journal-title":"Chin. J. Catal."},{"key":"e_1_2_8_64_1","doi-asserted-by":"crossref","first-page":"2613","DOI":"10.1039\/C8SC04529A","volume":"10","author":"Liu Y.","year":"2019","journal-title":"Chem. Sci."},{"key":"e_1_2_8_65_1","doi-asserted-by":"crossref","first-page":"13368","DOI":"10.1021\/acs.inorgchem.7b02125","volume":"56","author":"Chen F.","year":"2017","journal-title":"Inorg. Chem."},{"key":"e_1_2_8_66_1","doi-asserted-by":"crossref","first-page":"4909","DOI":"10.1002\/anie.201411625","volume":"54","author":"Su X.-J.","year":"2015","journal-title":"Angew. Chem. Int. Ed."},{"key":"e_1_2_8_66_2","doi-asserted-by":"crossref","first-page":"4991","DOI":"10.1002\/ange.201411625","volume":"127","year":"2015","journal-title":"Angew. Chem."},{"key":"e_1_2_8_67_1","doi-asserted-by":"crossref","first-page":"5424","DOI":"10.1021\/acs.inorgchem.9b03783","volume":"59","author":"Zhang X.","year":"2020","journal-title":"Inorg. Chem."},{"key":"e_1_2_8_68_1","doi-asserted-by":"crossref","first-page":"4374","DOI":"10.1039\/C7CC00332C","volume":"53","author":"Shen J.","year":"2017","journal-title":"Chem. Commun."},{"key":"e_1_2_8_69_1","doi-asserted-by":"crossref","first-page":"13803","DOI":"10.1002\/anie.201408266","volume":"53","author":"Zhang P.","year":"2014","journal-title":"Angew. Chem. Int. Ed."},{"key":"e_1_2_8_69_2","doi-asserted-by":"crossref","first-page":"14023","DOI":"10.1002\/ange.201408266","volume":"126","year":"2014","journal-title":"Angew. Chem."},{"key":"e_1_2_8_70_1","doi-asserted-by":"crossref","first-page":"1253","DOI":"10.1016\/S1872-2067(20)63681-6","volume":"42","author":"Zhang X. P.","year":"2021","journal-title":"Chin. J. Catal."},{"key":"e_1_2_8_71_1","doi-asserted-by":"crossref","first-page":"228","DOI":"10.1016\/S1872-2067(17)63001-8","volume":"39","author":"Wang N.","year":"2018","journal-title":"Chin. J. Catal."},{"key":"e_1_2_8_72_1","doi-asserted-by":"crossref","first-page":"6758","DOI":"10.1021\/jacs.5b03977","volume":"137","author":"Garrido-Barros P.","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_73_1","doi-asserted-by":"crossref","first-page":"9280","DOI":"10.1021\/jp2026576","volume":"115","author":"Hughes T. F.","year":"2011","journal-title":"J. Phys. Chem. B"},{"key":"e_1_2_8_74_1","doi-asserted-by":"crossref","first-page":"7104","DOI":"10.1021\/acscatal.5b01976","volume":"5","author":"Khan S.","year":"2015","journal-title":"ACS Catal."},{"key":"e_1_2_8_75_1","doi-asserted-by":"crossref","first-page":"2039","DOI":"10.1021\/acscatal.7b03638","volume":"8","author":"Matheu R.","year":"2018","journal-title":"ACS Catal."},{"key":"e_1_2_8_76_1","doi-asserted-by":"crossref","first-page":"10786","DOI":"10.1021\/jacs.5b06541","volume":"137","author":"Matheu R.","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_77_1","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1002\/cssc.200800191","volume":"2","author":"Francas L.","year":"2009","journal-title":"ChemSusChem"},{"key":"e_1_2_8_78_1","doi-asserted-by":"crossref","first-page":"2923","DOI":"10.1021\/ic9911872","volume":"39","author":"Siegbahn P. E. M.","year":"2000","journal-title":"Inorg. Chem."},{"key":"e_1_2_8_79_1","doi-asserted-by":"crossref","first-page":"15600","DOI":"10.1073\/pnas.1120705109","volume":"109","author":"Tanaka K.","year":"2012","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"e_1_2_8_80_1","doi-asserted-by":"crossref","first-page":"1346","DOI":"10.1021\/acscatal.7b03888","volume":"8","author":"Wang B.","year":"2018","journal-title":"ACS Catal."},{"key":"e_1_2_8_81_1","doi-asserted-by":"crossref","first-page":"3266","DOI":"10.1002\/anie.201008239","volume":"50","author":"Wang B.","year":"2011","journal-title":"Angew. Chem. Int. Ed."},{"key":"e_1_2_8_81_2","doi-asserted-by":"crossref","first-page":"3324","DOI":"10.1002\/ange.201008239","volume":"123","year":"2011","journal-title":"Angew. Chem."},{"key":"e_1_2_8_82_1","doi-asserted-by":"crossref","first-page":"9559","DOI":"10.1021\/jp904816d","volume":"113","author":"Bryantsev V. S.","year":"2009","journal-title":"J. Phys. Chem. A"},{"key":"e_1_2_8_83_1","doi-asserted-by":"crossref","first-page":"4171","DOI":"10.1021\/acs.jpca.0c01606","volume":"124","author":"Kroeger L. C.","year":"2020","journal-title":"J. Phys. Chem. A"},{"key":"e_1_2_8_84_1","doi-asserted-by":"crossref","first-page":"7241","DOI":"10.1021\/jp004192w","volume":"105","author":"Pliego J. R.","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"e_1_2_8_85_1","doi-asserted-by":"crossref","first-page":"595","DOI":"10.1021\/jp907957k","volume":"114","author":"Sun X.-M.","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"e_1_2_8_86_1","doi-asserted-by":"crossref","first-page":"8586","DOI":"10.1021\/jacs.7b03278","volume":"139","author":"Koepke S. J.","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_87_1","doi-asserted-by":"crossref","first-page":"5088","DOI":"10.1002\/cssc.202001444","volume":"13","author":"Younus H. A.","year":"2020","journal-title":"ChemSusChem"},{"key":"e_1_2_8_88_1","doi-asserted-by":"crossref","first-page":"858","DOI":"10.3762\/bjoc.16.77","volume":"16","author":"Das A.","year":"2020","journal-title":"Beilstein J. Org. Chem."},{"key":"e_1_2_8_89_1","doi-asserted-by":"crossref","first-page":"16625","DOI":"10.1021\/jacs.8b08748","volume":"140","author":"Rajabimoghadam K.","year":"2018","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_8_90_1","doi-asserted-by":"crossref","first-page":"6461","DOI":"10.1021\/acs.jpca.1c06008","volume":"125","author":"Gorantla K. R.","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"e_1_2_8_91_1","doi-asserted-by":"crossref","first-page":"372","DOI":"10.1021\/ar200132f","volume":"45","author":"Bonin J.","year":"2012","journal-title":"Acc. Chem. Res."},{"key":"e_1_2_8_92_1","doi-asserted-by":"crossref","first-page":"1019","DOI":"10.1021\/ar9002812","volume":"43","author":"Costentin C.","year":"2010","journal-title":"Acc. Chem. Res."},{"key":"e_1_2_8_93_1","doi-asserted-by":"crossref","first-page":"271","DOI":"10.1021\/ar4001444","volume":"47","author":"Costentin C.","year":"2014","journal-title":"Acc. Chem. Res."},{"key":"e_1_2_8_94_1","doi-asserted-by":"crossref","first-page":"3326","DOI":"10.1021\/acs.accounts.1c00298","volume":"54","author":"Das B.","year":"2021","journal-title":"Acc. Chem. Res."},{"key":"e_1_2_8_95_1","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1021\/acs.accounts.7b00491","volume":"51","author":"Mora S. J.","year":"2018","journal-title":"Acc. Chem. Res."},{"key":"e_1_2_8_96_1","doi-asserted-by":"crossref","first-page":"3844","DOI":"10.6023\/cjoc202106001","volume":"41","author":"Zhou Z.","year":"2021","journal-title":"Chin. J. Org. Chem."},{"key":"e_1_2_8_97_1","doi-asserted-by":"crossref","first-page":"104","DOI":"10.1016\/j.coelec.2016.11.001","volume":"1","author":"Costentin C.","year":"2017","journal-title":"Curr. Opin. Electrochem."},{"key":"e_1_2_8_98_1","doi-asserted-by":"crossref","first-page":"234","DOI":"10.1002\/cssc.202001876","volume":"14","author":"Zhang L. H.","year":"2021","journal-title":"ChemSusChem"},{"key":"e_1_2_8_99_1","doi-asserted-by":"crossref","first-page":"4958","DOI":"10.1021\/acscatal.9b00778","volume":"9","author":"Wang B.","year":"2019","journal-title":"ACS Catal."},{"key":"e_1_2_8_100_1","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"Lu T.","year":"2012","journal-title":"J. Comput. Chem."},{"key":"e_1_2_8_101_1","doi-asserted-by":"crossref","first-page":"5032","DOI":"10.1039\/C6SC00705H","volume":"7","author":"Yu H. S.","year":"2016","journal-title":"Chem. Sci."},{"key":"e_1_2_8_102_1","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Zhao Y.","year":"2008","journal-title":"Theor. Chem. Acc."},{"key":"e_1_2_8_103_1","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1021\/ct300715s","volume":"9","author":"Lin Y.-S.","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"e_1_2_8_104_1","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1016\/j.chempr.2020.09.013","volume":"7","author":"Shi X.","year":"2021","journal-title":"Chem"},{"key":"e_1_2_8_105_1","doi-asserted-by":"crossref","first-page":"266","DOI":"10.1038\/s41929-021-00591-4","volume":"4","author":"Peng W.","year":"2021","journal-title":"Nat. Catal."},{"key":"e_1_2_8_106_1","doi-asserted-by":"crossref","first-page":"7077","DOI":"10.1021\/acscatal.5b01867","volume":"5","author":"Wang B.","year":"2015","journal-title":"ACS Catal."},{"key":"e_1_2_8_107_1","doi-asserted-by":"crossref","first-page":"2808","DOI":"10.1021\/acscatal.0c04961","volume":"11","author":"Wang L.","year":"2021","journal-title":"ACS Catal."},{"key":"e_1_2_8_108_1","doi-asserted-by":"crossref","first-page":"12918","DOI":"10.1021\/jp106560s","volume":"114","author":"Wang B.","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"e_1_2_8_109_1","doi-asserted-by":"crossref","first-page":"1218","DOI":"10.1021\/ar500460z","volume":"48","author":"Shepard E. M.","year":"2015","journal-title":"Acc. Chem. Res."},{"key":"e_1_2_8_110_1","doi-asserted-by":"crossref","first-page":"3659","DOI":"10.1021\/cr400327t","volume":"114","author":"Solomon E. I.","year":"2014","journal-title":"Chem. Rev."},{"key":"e_1_2_8_111_1","unstructured":"Gaussian 16(Rev. A.03) M.\u2005J. Frisch G.\u2005W. Trucks H.\u2005B. Schlegel G.\u2005E. Scuseria M.\u2005A. Robb J.\u2005R. Cheeseman G. Scalmani V. Barone G.\u2005A. Petersson H. Nakatsuji X. Li M. Caricato A.\u2005V. Marenich J. Bloino B.\u2005G. Janesko R. Gomperts B. Mennucci H.\u2005P. Hratchian J.\u2005V. Ortiz A.\u2005F. Izmaylov J. L. Sonnenberg Williams F. Ding F. Lipparini F. Egidi J. Goings B. Peng A. Petrone T. Henderson D. Ranasinghe V.\u2005G. Zakrzewski J. Gao N. Rega G. Zheng W. Liang M. Hada M. Ehara K. Toyota R. Fukuda J. Hasegawa M. Ishida T. Nakajima Y. Honda O. Kitao H. Nakai T. Vreven K. Throssell J.\u2005A. Montgomery\u2005Jr. J.\u2005E. Peralta F. Ogliaro M.\u2005J. Bearpark J.\u2005J. Heyd E.\u2005N. Brothers K.\u2005N. Kudin V.\u2005N. Staroverov T.\u2005A. Keith R. Kobayashi J. Normand K. Raghavachari A.\u2005P. Rendell J.\u2005C. Burant S.\u2005S. Iyengar J. Tomasi M. Cossi J.\u2005M. Millam M. Klene C. Adamo R. Cammi J.\u2005W. Ochterski R\u2005L. Martin K. Morokuma O. Farkas J.\u2005B. Foresman D.\u2005J. Fox Gaussian Inc. Wallingford CT 2016."},{"key":"e_1_2_8_112_1","doi-asserted-by":"crossref","first-page":"6378","DOI":"10.1021\/jp810292n","volume":"113","author":"Marenich A. V.","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"e_1_2_8_113_1","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke A. D.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"e_1_2_8_114_1","doi-asserted-by":"crossref","first-page":"9173","DOI":"10.1063\/1.463343","volume":"97","author":"Becke A. D.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"e_1_2_8_115_1","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C.","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"e_1_2_8_116_1","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"Weigend F.","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"e_1_2_8_117_1","doi-asserted-by":"crossref","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme S.","year":"2010","journal-title":"J. Chem. Phys."},{"key":"e_1_2_8_118_1","doi-asserted-by":"crossref","first-page":"2897","DOI":"10.1002\/anie.200504386","volume":"45","author":"Stamenkovic V.","year":"2006","journal-title":"Angew. Chem. Int. Ed."},{"key":"e_1_2_8_118_2","doi-asserted-by":"crossref","first-page":"2963","DOI":"10.1002\/ange.200504386","volume":"118","year":"2006","journal-title":"Angew. Chem."},{"key":"e_1_2_8_119_1","doi-asserted-by":"crossref","first-page":"21833","DOI":"10.1021\/jp0631735","volume":"110","author":"Rossmeisl J.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"e_1_2_8_120_1","doi-asserted-by":"crossref","first-page":"17886","DOI":"10.1021\/jp047349j","volume":"108","author":"N\u00f8rskov J. K.","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"e_1_2_8_121_1","doi-asserted-by":"crossref","first-page":"10795","DOI":"10.1021\/jp054088k","volume":"109","author":"Camaioni D. M.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"e_1_2_8_122_1","doi-asserted-by":"crossref","first-page":"7787","DOI":"10.1021\/jp982638r","volume":"102","author":"Tissandier M. D.","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"e_1_2_8_123_1","doi-asserted-by":"crossref","first-page":"7894","DOI":"10.1021\/jp100402x","volume":"114","author":"Isse A. A.","year":"2010","journal-title":"J. Phys. Chem. B"}],"container-title":["ChemSusChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cssc.202102508","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/cssc.202102508","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cssc.202102508","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,14]],"date-time":"2025-10-14T03:34:30Z","timestamp":1760412870000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cssc.202102508"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,2,23]]},"references-count":133,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2022,4,7]]}},"alternative-id":["10.1002\/cssc.202102508"],"URL":"https:\/\/doi.org\/10.1002\/cssc.202102508","archive":["Portico"],"relation":{},"ISSN":["1864-5631","1864-564X"],"issn-type":[{"value":"1864-5631","type":"print"},{"value":"1864-564X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,2,23]]},"assertion":[{"value":"2021-11-27","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2022-02-23","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e202102508"}}