{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T16:12:51Z","timestamp":1789488771597,"version":"build-2803163510"},"reference-count":48,"publisher":"American Chemical Society (ACS)","issue":"36","license":[{"start":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T00:00:00Z","timestamp":1785974400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T00:00:00Z","timestamp":1785974400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T00:00:00Z","timestamp":1785974400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"name":"the Joint International Research Laboratory of Resource Chemistry, Ministry of Education"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Rising atmospheric CO2 levels and pervasive pharmaceutical wastewater contamination are two pressing global environmental challenges. Integrating CO2 reduction with the organic pollutant degradation in a single photocatalytic system is an attractive strategy for collaborative environmental remediation. Here, we combine an intermediate spillover strategy with machine learning (ML) to rationally construct a dual-site photocatalyst, comprising Au nanoclusters and copper single atoms coanchored on graphitic carbon nitride (denoted CuSAAuC\/CN). In-situ spectroscopy and theoretical calculations reveal that oxophilic CuSA sites act as Lewis acid centers that facilitate CO2 adsorption and activation, substantially lowering the energy barrier for *COOH formation. Subsequently, the key *COOH intermediate migrates to adjacent Au nanoparticles, where CO desorption readily occurs. Meanwhile, photogenerated holes effectively degrade tetracycline-type antibiotics in wastewater, achieving synergistic CO2 reduction and pollutant detoxification. Under visible-light irradiation, the catalyst exhibits near-100% CO selectivity for CO2 photoreduction along with excellent antibiotic degradation efficiency. Techno-economic analysis and tests using simulated industrial flue gas further confirm the system\u2019s outstanding stability and its practical potential for cotreating industrial flue gas and pharmaceutical wastewater. This study presents a machine learning-guided design strategy for high-performance dual-function photocatalysts that simultaneously address carbon mitigation and water remediation, offering a feasible route toward practical environmental governance.<\/jats:p>","DOI":"10.1021\/acs.est.6c07173","type":"journal-article","created":{"date-parts":[[2026,8,7]],"date-time":"2026-08-07T03:01:52Z","timestamp":1786071712000},"page":"25674-25685","source":"Crossref","is-referenced-by-count":0,"title":["Machine Learning-Guided\nRational Design of Dual-Site\nCatalysts for Synergistic CO2-to-CO Photoreduction\nand Antibiotic Degradation"],"prefix":"10.1021","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2528-3572","authenticated-orcid":true,"given":"Zichao","family":"Lian","sequence":"first","affiliation":[{"name":"Shanghai University of Medicine & Health Sciences , , ,","place":["Shanghai, China, 200135"]},{"name":"University of Shanghai for Science and Technology , , ,","place":["Shanghai, China, 200093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yupeng","family":"Yang","sequence":"additional","affiliation":[{"name":"Shanghai University of Medicine & Health Sciences , , ,","place":["Shanghai, China, 200135"]},{"name":"University of Shanghai for Science and Technology , , ,","place":["Shanghai, China, 200093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-0648-2045","authenticated-orcid":true,"given":"Jiangzhi","family":"Zi","sequence":"additional","affiliation":[{"name":"University of Shanghai for Science and Technology , , ,","place":["Shanghai, China, 200093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chenlu","family":"Li","sequence":"additional","affiliation":[{"name":"University of Shanghai for Science and Technology , , ,","place":["Shanghai, China, 200093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mixuan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Shanghai University of Medicine & Health Sciences , , ,","place":["Shanghai, China, 200135"]},{"name":"University of Shanghai for Science and Technology , , ,","place":["Shanghai, China, 200093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ning","family":"Zhao","sequence":"additional","affiliation":[{"name":"Shanghai University of Medicine & Health Sciences , , ,","place":["Shanghai, China, 200135"]},{"name":"University of Shanghai for Science and Technology , , ,","place":["Shanghai, China, 200093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiacheng","family":"Chen","sequence":"additional","affiliation":[{"name":"Shanghai University of Medicine & Health Sciences , , ,","place":["Shanghai, China, 200135"]},{"name":"University of Shanghai for Science and Technology , , ,","place":["Shanghai, China, 200093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yixin","family":"Wang","sequence":"additional","affiliation":[{"name":"Shanghai University of Medicine & Health Sciences , , ,","place":["Shanghai, China, 200135"]},{"name":"University of Shanghai for Science and Technology , , ,","place":["Shanghai, China, 200093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaoru","family":"Huang","sequence":"additional","affiliation":[{"name":"Shanghai University of Medicine & Health Sciences , , ,","place":["Shanghai, China, 200135"]},{"name":"University of Shanghai for Science and Technology , , ,","place":["Shanghai, China, 200093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5380-0050","authenticated-orcid":true,"given":"Jiacheng","family":"Zhang","sequence":"additional","affiliation":[{"name":"University of Shanghai for Science and Technology , , ,","place":["Shanghai, China, 200093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guisheng","family":"Li","sequence":"additional","affiliation":[{"name":"University of Shanghai for Science and Technology , , ,","place":["Shanghai, China, 200093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3558-5227","authenticated-orcid":true,"given":"Hexing","family":"Li","sequence":"additional","affiliation":[{"name":"Shanghai University of Electric Power , , ,","place":["Shanghai, China, 200090"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,6]]},"reference":[{"key":"2026091511120745800_cit1","doi-asserted-by":"publisher","first-page":"6737","DOI":"10.1126\/science.adn9388","article-title":"Hydrogenation of CO2 for\nsustainable fuel and chemical 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Technol."},{"issue":"24","key":"2026091511120745800_cit6","doi-asserted-by":"publisher","first-page":"9055","DOI":"10.1021\/acs.est.3c01989","article-title":"Roles of activated\ncarbon in UV\/chlorine\/activated carbon-TiO2 process for\nmicropollutant abatement and DBP control","volume":"57","author":"He","year":"2023","journal-title":"Environ.\nSci. Technol."},{"issue":"1","key":"2026091511120745800_cit7","doi-asserted-by":"publisher","first-page":"274","DOI":"10.1038\/s41467-024-55753-2","article-title":"Floatable\nartificial leaf to couple oxygen-tolerant CO2 conversion\nwith water purification","volume":"16","author":"Zhang","year":"2025","journal-title":"Nat. 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Sci.\nTechnol."},{"issue":"8","key":"2026091511120745800_cit14","doi-asserted-by":"publisher","first-page":"126","DOI":"10.1007\/s11783-026-2226-5","article-title":"Tailoring zirconium-based MOF architectures\nfor uptaking targeted micropollutants with high risk: critical role\nof porphyrin ligands in adsorption-catalysis processes","volume":"20","author":"Zhu","year":"2026","journal-title":"Engineering Environment"},{"issue":"11","key":"2026091511120745800_cit15","doi-asserted-by":"publisher","first-page":"6560","DOI":"10.1021\/acs.est.6b06426","article-title":"Performance and mechanism of piezo-catalytic degradation of 4-chlorophenol:\nfinding of effective piezo-dechlorination","volume":"51","author":"Lan","year":"2017","journal-title":"Environ.\nSci. 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Ed."},{"key":"2026091511120745800_cit23","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202504028","article-title":"Photo-self-Fenton reaction\nmediated by silver single atom and cluster photocatalysts for highly\nselective generation of singlet oxygen toward efficient organic wastewater\ntreatment","volume":"64","author":"Luo","year":"2025","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026091511120745800_cit24","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202515667","article-title":"Materials innovation\nand the changing face of photocatalytic and electrocatalytic carbon\ndioxide reduction research: from metal nanoclusters to extended frameworks","volume":"64","author":"Irie","year":"2025","journal-title":"Angew. Chem., Int. 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Sci."},{"key":"2026091511120745800_cit26","doi-asserted-by":"publisher","first-page":"2417747","DOI":"10.1002\/adma.202417747","article-title":"Accurate thermal\nresection of atomically precise copper clusters to achieve near-ir\nlight-driven CO2 reduction","volume":"37","author":"Dong","year":"2025","journal-title":"Adv.\nMater."},{"key":"2026091511120745800_cit27","doi-asserted-by":"publisher","first-page":"1203","DOI":"10.1038\/s41467-025-56534-1","article-title":"Transient\npulsed discharge preparation of graphene aerogel supports asymmetric\nCu cluster catalysts promote CO2 electroreduction","volume":"16","author":"Liu","year":"2025","journal-title":"Nat. Commun."},{"key":"2026091511120745800_cit28","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202508259","article-title":"High-rate\nCO2-to-CH4 photoreduction by dual-proton hydrogenation\npathway over pd-anchored oxygen-deficient ZnO nanosheets","volume":"64","author":"Zheng","year":"2025","journal-title":"Angew. Chem., Int. 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Commun."},{"key":"2026091511120745800_cit34","doi-asserted-by":"publisher","first-page":"0804","DOI":"10.34133\/research.0804","article-title":"Generative artificial\nintelligence in the metaverse era: a review on models and applications","volume":"8","author":"Zhou","year":"2025","journal-title":"Research"},{"issue":"18","key":"2026091511120745800_cit35","doi-asserted-by":"publisher","first-page":"9298","DOI":"10.1021\/acs.est.4c14193","article-title":"Machine learning-assisted\nmolecular structure embedding for accurate prediction of emerging\ncontaminant removal by ozonation oxidation","volume":"59","author":"Yue","year":"2025","journal-title":"Environ. Sci. Technol."},{"key":"2026091511120745800_cit36","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202500004","article-title":"Data-driven\naccelerated discovery\ncoupled with precise synthesis of single-atom catalysts for robust\nand efficient water purification","volume":"64","author":"Zhong","year":"2025","journal-title":"Angew. Chem.,\nInt. Ed."},{"issue":"1","key":"2026091511120745800_cit37","doi-asserted-by":"publisher","first-page":"2534","DOI":"10.1038\/s41467-023-38052-0","article-title":"Designing reliable\nand accurate isotope-tracer experiments for CO2 photoreduction","volume":"14","author":"Wang","year":"2023","journal-title":"Nat. Commun."},{"issue":"12","key":"2026091511120745800_cit38","doi-asserted-by":"publisher","first-page":"10587","DOI":"10.1021\/jacs.5c00432","article-title":"Synergistic\nbifunctional covalent organic framework for efficient photocatalytic\nCO2 reduction and water oxidation","volume":"147","author":"Xu","year":"2025","journal-title":"J. Am. Chem. Soc."},{"issue":"12","key":"2026091511120745800_cit39","doi-asserted-by":"publisher","first-page":"10587","DOI":"10.1021\/jacs.5c00432","article-title":"Synergistic\nbifunctional covalent organic framework for efficient photocatalytic\nCO2 reduction and water oxidation","volume":"147","author":"Xu","year":"2025","journal-title":"J. Am. Chem. Soc."},{"issue":"51","key":"2026091511120745800_cit40","doi-asserted-by":"publisher","first-page":"28276","DOI":"10.1021\/jacs.3c11972","article-title":"Mechanism-guided design of photocatalysts\nfor CO2 reduction toward multicarbon products","volume":"145","author":"Ren","year":"2023","journal-title":"J. Am. Chem. Soc."},{"key":"2026091511120745800_cit41","doi-asserted-by":"publisher","first-page":"2411402","DOI":"10.1002\/smll.202411402","article-title":"Photo-enhanced UiO-66\/Au nanoparticles with high phosphatase-like\nactivity for rapid degradation and detection of paraoxon","author":"Wen","year":"2025","journal-title":"Small"},{"key":"2026091511120745800_cit42","doi-asserted-by":"publisher","first-page":"123334","DOI":"10.1016\/j.apcatb.2023.123334","article-title":"Modulation of electronic\ndensity in ultrathin g-C3N4 for enhanced photocatalytic\nhydrogen evolution through an efficient hydrogen spillover pathway","volume":"341","author":"Gao","year":"2024","journal-title":"Appl. Catal. B: Environ."},{"key":"2026091511120745800_cit43","doi-asserted-by":"publisher","first-page":"2304852","DOI":"10.1002\/adfm.202304852","article-title":"Interfacial microenvironment\nmodulation boosts efficient hydrogen evolution reaction in neutral\nand alkaline","volume":"33","author":"Yang","year":"2023","journal-title":"Adv. Funct. Mater."},{"issue":"13","key":"2026091511120745800_cit44","doi-asserted-by":"publisher","first-page":"14086","DOI":"10.1021\/jacs.5c23215","article-title":"Synergetic\nrelay of oxygen transfer and benzene-ring-opening processes\nfor efficient dechlorination reactions","volume":"148","author":"Lian","year":"2026","journal-title":"J. Am.\nChem. Soc."},{"key":"2026091511120745800_cit45","doi-asserted-by":"publisher","first-page":"2410807","DOI":"10.1002\/smll.202410807","article-title":"Atomically\ndispersed Fe-Mo catalysts mediate Fenton-like reaction to efficiently\ndegrade chlorophenol pollutants through synergistic oxidation and\ndechlorination reactions","volume":"21","author":"Xiao","year":"2025","journal-title":"Small"},{"key":"2026091511120745800_cit46","doi-asserted-by":"publisher","first-page":"135735","DOI":"10.1016\/j.fuel.2025.135735","article-title":"Ru8@NU-1000\nas difunctional photocatalysts for visible-light-driven\nefficient CO2 reduction integrated with furfurylamine oxidation","volume":"400","author":"Zhang","year":"2025","journal-title":"Fuel"},{"key":"2026091511120745800_cit47","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202500269","article-title":"Unraveling the essential role of\nconsecutive protonation steps in photocatalytic CO2 reduction\nwhen using Au nanorods in a MOF","volume":"64","author":"Huang","year":"2025","journal-title":"Angew. Chem.,\nInt. Ed."},{"key":"2026091511120745800_cit48","doi-asserted-by":"publisher","first-page":"2208132","DOI":"10.1002\/adma.202208132","article-title":"P-Mediated Cu-N4 sites in carbon nitride realizing CO2 photoreduction\nto C2H4 with selectivity modulation","volume":"35","author":"Xie","year":"2023","journal-title":"Adv. Mater."}],"container-title":["Environmental Science &amp;\nTechnology"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.est.6c07173","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/esthag\/article-pdf\/60\/36\/25674\/66452178\/acs.est.6c07173.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/esthag\/article-pdf\/60\/36\/25674\/66452178\/acs.est.6c07173.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T15:43:27Z","timestamp":1789487007000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/esthag\/article\/60\/36\/25674\/5249860\/Machine-Learning-Guided-Rational-Design-of-Dual"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,6]]},"references-count":48,"journal-issue":{"issue":"36","published-online":{"date-parts":[[2026,8,6]]},"published-print":{"date-parts":[[2026,9,15]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.est.6c07173","relation":{},"ISSN":["0013-936X","1520-5851"],"issn-type":[{"value":"0013-936X","type":"print"},{"value":"1520-5851","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,6]]}}}