{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T03:40:37Z","timestamp":1792726837554,"version":"4.5.0"},"reference-count":76,"publisher":"Wiley","license":[{"start":{"date-parts":[[2026,10,22]],"date-time":"2026-10-22T00:00:00Z","timestamp":1792627200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,10,22]],"date-time":"2026-10-22T00:00:00Z","timestamp":1792627200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["W2512057"],"award-info":[{"award-number":["W2512057"]}],"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":["22371091"],"award-info":[{"award-number":["22371091"]}],"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":["22431006"],"award-info":[{"award-number":["22431006"]}],"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":["92461309"],"award-info":[{"award-number":["92461309"]}],"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":["Chemistry A European J"],"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Hydrogen peroxide (H\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>2<\/jats:sub>\n                    ) is a green oxidant and potential energy carrier, and the photosynthesis of H\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>2<\/jats:sub>\n                    from water and oxygen offers a sustainable alternative to the conventional anthraquinone process. Due to the tunable skeletons, adjustable pore microenvironments, and designable active sites, covalent organic frameworks (COFs) and metal\u2010organic frameworks (MOFs) have emerged as crystalline porous photocatalysts for H\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>2<\/jats:sub>\n                    production. This review summarizes recent advances in COF\/MOF photocatalysts for H\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>2<\/jats:sub>\n                    production, focusing on density functional theory (DFT)\u2010based mechanistic insights, descriptor construction, and data\u2010driven catalyst discovery enabled by artificial intelligence (AI) and machine learning (ML). We first discuss how DFT calculations elucidate active sites, charge\u2010transfer pathways, and reaction mechanisms by revealing electronic structures, excited\u2010state charge distributions, adsorption behavior, and reaction free\u2010energy profiles. We then highlight how DFT\u2010derived descriptors can bridge mechanistic understanding with materials screening. Finally, we discuss how AI and ML approaches integrate experimental performance, reaction conditions, structural features, and theoretical descriptors to enable candidate screening and design\u2010rule extraction. Overall, the integration of DFT calculations with AI\/ML methods provides a promising route toward mechanism\u2010guided and data\u2010driven discovery of COF\/MOF photocatalysts for solar\u2010driven H\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>2<\/jats:sub>\n                    production.\n                  <\/jats:p>","DOI":"10.1002\/chem.71815","type":"journal-article","created":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T03:24:15Z","timestamp":1792725855000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Mechanism\u2010Guided and Data\u2010Driven Design of COF\/MOF Photocatalysts Toward H\n                    <sub>2<\/sub>\n                    O\n                    <sub>2<\/sub>\n                    Production"],"prefix":"10.1002","author":[{"given":"Shu\u2010Ya","family":"Guo","sequence":"first","affiliation":[{"name":"College of Chemistry and Materials Science, Guangdong Provincial Key Laboratory of Supramolecular Coordination Chemistry Jinan University  Guangzhou Guangdong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5640-9062","authenticated-orcid":false,"given":"Guo\u2010Hong","family":"Ning","sequence":"additional","affiliation":[{"name":"College of Chemistry and Materials Science, Guangdong Provincial Key Laboratory of Supramolecular Coordination Chemistry Jinan University  Guangzhou Guangdong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4936-4599","authenticated-orcid":false,"given":"Dan","family":"Li","sequence":"additional","affiliation":[{"name":"College of Chemistry and Materials Science, Guangdong Provincial Key Laboratory of Supramolecular Coordination Chemistry Jinan University  Guangzhou Guangdong China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,10,22]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1039\/d5gc03415a"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41560\u2010023\u201001218\u20107"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41570\u2010019\u20100110\u20106"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.gee.2023.01.003"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.coelec.2021.100792"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1039\/d0gc04236f"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11356\u2010022\u201021354\u2010z"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202400740"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apcatb.2022.122227"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apcatb.2024.123918"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41570\u2010022\u201000359\u20109"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202514091"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202525458"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/cssc.201600705"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202201466"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmst.2021.03.025"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010021\u201024048\u20101"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/eem2.70247"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chempr.2025.102778"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.1c01071"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1039\/d5gc02617b"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202218868"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41929\u2010023\u201001102\u20103"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3CY00130J"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.2c04940"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202311655"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.nanolett.4c06680"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsmaterialslett.5c01034"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2025.216993"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201911609"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.9b02778"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00488"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010025\u201062371\u2010z"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202424035"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202520491"},{"key":"e_1_2_8_40_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apcatb.2025.126273"},{"key":"e_1_2_8_41_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202420218"},{"key":"e_1_2_8_42_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apcatb.2025.125692"},{"key":"e_1_2_8_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2025.216977"},{"key":"e_1_2_8_44_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202408186"},{"key":"e_1_2_8_45_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00481"},{"key":"e_1_2_8_46_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.3c00359"},{"key":"e_1_2_8_47_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.1c03527"},{"key":"e_1_2_8_48_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6c02299"},{"key":"e_1_2_8_49_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202301594"},{"key":"e_1_2_8_50_1","doi-asserted-by":"publisher","DOI":"10.1002\/cjoc.202401245"},{"key":"e_1_2_8_51_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202526150"},{"key":"e_1_2_8_52_1","doi-asserted-by":"publisher","DOI":"10.20517\/aiagent.2025.02"},{"key":"e_1_2_8_53_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202524612"},{"key":"e_1_2_8_54_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202505234"},{"key":"e_1_2_8_55_1","doi-asserted-by":"publisher","DOI":"10.1038\/s44160\u2010026\u201001037\u20100"},{"key":"e_1_2_8_56_1","doi-asserted-by":"publisher","DOI":"10.1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