{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,9]],"date-time":"2026-06-09T19:21:01Z","timestamp":1781032861202,"version":"3.54.1"},"reference-count":104,"publisher":"Wiley","issue":"24","license":[{"start":{"date-parts":[[2023,11,10]],"date-time":"2023-11-10T00:00:00Z","timestamp":1699574400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2023,12,14]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The performance of heteronuclear cluster [AlFeO<jats:sub>3<\/jats:sub>]<jats:sup>+<\/jats:sup> in activating methane has been explored by a combination of high\u2010level quantum chemical calculations with gas\u2010phase experiments. At room temperature, [AlFeO<jats:sub>3<\/jats:sub>]<jats:sup>+<\/jats:sup> is a mixture of <jats:sup>7<\/jats:sup>[AlFeO<jats:sub>3<\/jats:sub>]<jats:sup>+<\/jats:sup> and <jats:sup>5<\/jats:sup>[AlFeO<jats:sub>3<\/jats:sub>]<jats:sup>+<\/jats:sup>, in which two states lead to different reactivity and chemoselectivity for methane activation. While hydrogen extracted from methane is the only product channel for the <jats:sup>7<\/jats:sup>[AlFeO<jats:sub>3<\/jats:sub>]<jats:sup>+<\/jats:sup>\/CH<jats:sub>4<\/jats:sub> couple, <jats:sup>5<\/jats:sup>[AlFeO<jats:sub>3<\/jats:sub>]<jats:sup>+<\/jats:sup> is able to convert this substrate to formaldehyde. In addition, the introduction of an external electric field may regulate the reactivity and product selectivity. The interesting doping effect of Fe and the associated electronic origins are discussed, which may guide one on the design of Fe\u2010involved catalyst for methane conversion.<\/jats:p>","DOI":"10.1002\/cphc.202300603","type":"journal-article","created":{"date-parts":[[2023,10,10]],"date-time":"2023-10-10T04:46:52Z","timestamp":1696913212000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Methane Activation by [AlFeO<sub>3<\/sub>]<sup>+<\/sup>: the Hidden Spin Selectivity"],"prefix":"10.1002","volume":"24","author":[{"given":"Linghui","family":"Yan","sequence":"first","affiliation":[{"name":"College of Chemical and Biological Engineering Zhejiang Provincial Key Laboratory of Advanced Chemical Engineering Manufacture Technology Zhejiang University  310027 Hangzhou P. R. China"},{"name":"Institute of Zhejiang University - Quzhou  Zheda Rd. #99 324000 Quzhou P.R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"BoWei","family":"Yuan","sequence":"additional","affiliation":[{"name":"College of Chemical and Biological Engineering Zhejiang Provincial Key Laboratory of Advanced Chemical Engineering Manufacture Technology Zhejiang University  310027 Hangzhou P. R. China"},{"name":"Institute of Zhejiang University - Quzhou  Zheda Rd. #99 324000 Quzhou P.R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chao","family":"Qian","sequence":"additional","affiliation":[{"name":"College of Chemical and Biological Engineering Zhejiang Provincial Key Laboratory of Advanced Chemical Engineering Manufacture Technology Zhejiang University  310027 Hangzhou P. R. China"},{"name":"Institute of Zhejiang University - Quzhou  Zheda Rd. #99 324000 Quzhou P.R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3048-4678","authenticated-orcid":false,"given":"Shaodong","family":"Zhou","sequence":"additional","affiliation":[{"name":"College of Chemical and Biological Engineering Zhejiang Provincial Key Laboratory of Advanced Chemical Engineering Manufacture Technology Zhejiang University  310027 Hangzhou P. R. China"},{"name":"Institute of Zhejiang University - Quzhou  Zheda Rd. #99 324000 Quzhou P.R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,11,10]]},"reference":[{"key":"e_1_2_9_1_1","unstructured":"\u00a0"},{"key":"e_1_2_9_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00745"},{"key":"e_1_2_9_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00715"},{"key":"e_1_2_9_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00739"},{"key":"e_1_2_9_5_1","unstructured":"\u00a0"},{"key":"e_1_2_9_6_2","doi-asserted-by":"publisher","DOI":"10.1039\/c3cs60120j"},{"key":"e_1_2_9_7_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201407888"},{"key":"e_1_2_9_8_1","unstructured":"\u00a0"},{"key":"e_1_2_9_9_2","doi-asserted-by":"publisher","DOI":"10.1002\/ijch.201300134"},{"key":"e_1_2_9_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.organomet.6b00372"},{"key":"e_1_2_9_11_2","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b10139"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1557192"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201100606"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201605259"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201704979"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/om00022a051"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201000627"},{"key":"e_1_2_9_18_1","unstructured":"\u00a0"},{"key":"e_1_2_9_19_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijms.2018.10.009"},{"key":"e_1_2_9_20_2","doi-asserted-by":"publisher","DOI":"10.1039\/b100538n"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201806187"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja003138q"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.8b02483"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202103808"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202010026"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja960157k"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201601965"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201704892"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201200015"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201403953"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6SC00539J"},{"key":"e_1_2_9_32_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201406497"},{"key":"e_1_2_9_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b03940"},{"key":"e_1_2_9_34_1","unstructured":"\u00a0"},{"key":"e_1_2_9_35_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2010.02.040"},{"key":"e_1_2_9_36_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201605226"},{"key":"e_1_2_9_37_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.3c00132"},{"key":"e_1_2_9_38_1","doi-asserted-by":"publisher","DOI":"10.1039\/C39880000485"},{"key":"e_1_2_9_39_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chempr.2018.05.006"},{"key":"e_1_2_9_40_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41929-018-0170-x"},{"key":"e_1_2_9_41_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apcatb.2022.121657"},{"key":"e_1_2_9_42_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1677922"},{"key":"e_1_2_9_43_1","unstructured":"\u00a0"},{"key":"e_1_2_9_44_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201108398"},{"key":"e_1_2_9_45_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201108363"},{"key":"e_1_2_9_46_2","doi-asserted-by":"publisher","DOI":"10.1039\/C3SC52664J"},{"key":"e_1_2_9_47_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2015.04.022"},{"key":"e_1_2_9_48_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.5b00348"},{"key":"e_1_2_9_49_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200704791"},{"key":"e_1_2_9_50_1","unstructured":"\u00a0"},{"key":"e_1_2_9_51_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr100367q"},{"key":"e_1_2_9_52_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr100070p"},{"key":"e_1_2_9_53_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr100085k"},{"key":"e_1_2_9_54_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr200177j"},{"key":"e_1_2_9_55_2","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5b04087"},{"key":"e_1_2_9_56_2","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b10139"},{"key":"e_1_2_9_57_1","doi-asserted-by":"publisher","DOI":"10.1007\/s002140050309"},{"key":"e_1_2_9_58_1","doi-asserted-by":"publisher","DOI":"10.1039\/b915364k"},{"key":"e_1_2_9_59_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201006587"},{"key":"e_1_2_9_60_1","doi-asserted-by":"publisher","DOI":"10.1039\/C3RA47826B"},{"key":"e_1_2_9_61_1","unstructured":"\u00a0"},{"key":"e_1_2_9_62_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja047432k"},{"key":"e_1_2_9_63_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja070903t"},{"key":"e_1_2_9_64_2","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.200900848"},{"key":"e_1_2_9_65_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201703485"},{"key":"e_1_2_9_66_2","doi-asserted-by":"publisher","DOI":"10.1039\/C8DT03048K"},{"key":"e_1_2_9_67_1","doi-asserted-by":"publisher","DOI":"10.1109\/TEI.1987.298968"},{"key":"e_1_2_9_68_1","unstructured":"\u00a0"},{"key":"e_1_2_9_69_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp0222088"},{"key":"e_1_2_9_70_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00158a019"},{"key":"e_1_2_9_71_2","doi-asserted-by":"publisher","DOI":"10.1016\/0168-1176(89)80101-6"},{"key":"e_1_2_9_72_1","unstructured":"Gaussian 09 (Revision D.01) M.\u2005J. Frisch G.\u2005W. Trucks H.\u2005B. Schlegel G.\u2005E. Scuseria M.\u2005A. Robb J.\u2005R. Cheeseman G. Scalmani V. Barone B. Mennucci G.\u2005A. Petersson H. Nakatsuji M. Caricato X. Li H.\u2005P. Hratchian A.\u2005F. Izmaylov J. Bloino G. Zheng J.\u2005L. Sonnenberg M. Hada M. Ehara K. Toyota R. Fukuda J. Hasegawa M. Ishida T. Nakajima Y. Honda O. Kitao H. Nakai T. Vreven J.\u2005A. Montgomery \u2005Jr. J.\u2005E. Peralta F. Ogliaro M. Bearpark J.\u2005J. Heyd E. Brothers K.\u2005N. Kudin V.\u2005N. Staroverov T. Keith R. Kobayashi J. Normand K. Raghavachari A. Rendell J.\u2005C. Burant S.\u2005S. Iyengar J. Tomasi M. Cossi N. Rega J.\u2005M. Millam M. Klene J.\u2005E. Knox J.\u2005B. Cross V. Bakken C. Adamo J. Jaramillo R. Gomperts R.\u2005E. Stratmann O. Yazyev A.\u2005J. Austin R. Cammi C. Pomelli J.\u2005W. Ochterski R.\u2005L. Martin K. Morokuma V.\u2005G. Zakrzewski G.\u2005A. Voth P. Salvador J.\u2005J. Dannenberg S. Dapprich A.\u2005D. Daniels O. Farkas J.\u2005B. Foresman J.\u2005V. Ortiz J. Cioslowski and D.\u2005J. Fox Gaussian Inc. Wallingford CT 2013."},{"key":"e_1_2_9_73_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.81"},{"key":"e_1_2_9_74_1","unstructured":"T. Lu Molclus program Version 1.9.9.5 http:\/\/www.keinsci.com\/research\/molclus.html(accessed 3 20 2022)."},{"key":"e_1_2_9_75_1","unstructured":"\u00a0"},{"key":"e_1_2_9_76_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.464304"},{"key":"e_1_2_9_77_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100096a001"},{"key":"e_1_2_9_78_1","unstructured":"\u00a0"},{"key":"e_1_2_9_79_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"e_1_2_9_80_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"e_1_2_9_81_1","unstructured":"\u00a0"},{"key":"e_1_2_9_82_2","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"e_1_2_9_83_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF01114537"},{"key":"e_1_2_9_84_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268977900102871"},{"key":"e_1_2_9_85_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540141112"},{"key":"e_1_2_9_86_1","volume":"153","author":"Sun Q.","year":"2020","journal-title":"J. Chem. Phys."},{"key":"e_1_2_9_87_1","unstructured":"J. Zou Molecular Orbital Kit (MOKIT) https:\/\/gitlab.com\/jxzou\/mokit(accessed 5 20 2022)."},{"key":"e_1_2_9_88_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1361246"},{"key":"e_1_2_9_89_1","doi-asserted-by":"publisher","DOI":"10.1039\/b810189b"},{"key":"e_1_2_9_90_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201902572"},{"key":"e_1_2_9_91_1","unstructured":"\u00a0"},{"key":"e_1_2_9_92_2","doi-asserted-by":"publisher","DOI":"10.1021\/ct0499783"},{"key":"e_1_2_9_93_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.445046"},{"key":"e_1_2_9_94_2","doi-asserted-by":"publisher","DOI":"10.1021\/ar00072a001"},{"key":"e_1_2_9_95_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"e_1_2_9_96_1","unstructured":"\u00a0"},{"key":"e_1_2_9_97_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.449486"},{"key":"e_1_2_9_98_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.449360"},{"key":"e_1_2_9_99_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.445134"},{"key":"e_1_2_9_100_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00544a007"},{"key":"e_1_2_9_101_1","unstructured":"\u00a0"},{"key":"e_1_2_9_102_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja061798a"},{"key":"e_1_2_9_103_2","doi-asserted-by":"publisher","DOI":"10.1039\/c3cp00080j"},{"key":"e_1_2_9_104_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.2c03786"}],"container-title":["ChemPhysChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.202300603","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T23:56:45Z","timestamp":1760399805000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cphc.202300603"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,11,10]]},"references-count":104,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2023,12,14]]}},"alternative-id":["10.1002\/cphc.202300603"],"URL":"https:\/\/doi.org\/10.1002\/cphc.202300603","archive":["Portico"],"relation":{},"ISSN":["1439-4235","1439-7641"],"issn-type":[{"value":"1439-4235","type":"print"},{"value":"1439-7641","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,11,10]]},"assertion":[{"value":"2023-08-24","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-11-10","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e202300603"}}