Kyeongdeok Seo, Yu Zhang, Tuan Anh Trinh, Jed Kim, Lihan Qi, Ilia A. Guzei, Joseph R. Clark, Peng Liu* and Jennifer M. Schomaker*,
{"title":"","authors":"Kyeongdeok Seo, Yu Zhang, Tuan Anh Trinh, Jed Kim, Lihan Qi, Ilia A. Guzei, Joseph R. Clark, Peng Liu* and Jennifer M. Schomaker*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":9,"journal":{"name":"ACS Catalysis ","volume":"15 12","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":11.3,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acscatal.5c03276","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144429632","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Joanna M. Rosenberger, Wei Hong, Mona Abdelgaid, Vinay Kadian, William A. Swann, Nkem Azuka, Giannis Mpourmpakis and Christina W. Li*,
{"title":"","authors":"Joanna M. Rosenberger, Wei Hong, Mona Abdelgaid, Vinay Kadian, William A. Swann, Nkem Azuka, Giannis Mpourmpakis and Christina W. Li*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":9,"journal":{"name":"ACS Catalysis ","volume":"15 12","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":11.3,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acscatal.5c02175","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144429038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Aishanee Sur, Subham Sarkar, Nicholas B. Jernigan, Nattamai Bhuvanesh and David C. Powers*,
{"title":"","authors":"Aishanee Sur, Subham Sarkar, Nicholas B. Jernigan, Nattamai Bhuvanesh and David C. Powers*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":9,"journal":{"name":"ACS Catalysis ","volume":"15 12","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":11.3,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acscatal.5c01083","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144429041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yuanxin Cao, Henrik P. H. Wong, Yi Zhang, Jim Warwicker, Sam Hay and Sam P. de Visser*,
{"title":"","authors":"Yuanxin Cao, Henrik P. H. Wong, Yi Zhang, Jim Warwicker, Sam Hay and Sam P. de Visser*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":9,"journal":{"name":"ACS Catalysis ","volume":"15 12","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":11.3,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acscatal.5c03268","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144429093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ACS Catalysis Pub Date : 2025-06-20DOI: 10.1021/acscatal.5c02570
Manish Kothakonda, Sarah LaCroix, Chengyu Zhou, Ji Yang, Ji Su, Qing Zhao
{"title":"Discovering Ni/Cu Single-Atom Alloy as a Highly Active and Selective Catalyst for Direct Methane Conversion to Ethylene: A First-Principles Kinetic Study","authors":"Manish Kothakonda, Sarah LaCroix, Chengyu Zhou, Ji Yang, Ji Su, Qing Zhao","doi":"10.1021/acscatal.5c02570","DOIUrl":"https://doi.org/10.1021/acscatal.5c02570","url":null,"abstract":"Direct methane conversion to liquid fuels or value-added chemicals is a promising technology to utilize natural resources without resorting to further petroleum extraction. However, discovering efficient catalysts for this reaction is challenging due to either coke formation or unfavorable C–H bond activation. Herein, we design single-atom alloy (SAA) catalysts to simultaneously eliminate the above two bottlenecks based on mechanism-guided strategies: (1) the active single atom enables favorable C–H bond breaking and (2) the less reactive host metal facilitates C–C coupling and thus avoids strong binding of carbonaceous species. Employing electronic structure theory calculations, we screened the stability of multiple SAAs with 3d-5d transition metals atomically dispersed on a copper surface in terms of avoiding dopant aggregation and segregation. We then evaluated reactivities of the stable SAAs as catalysts for direct methane conversion to C<sub>2</sub> products, including methane dehydrogenation and C–C coupling mechanisms. Combining selectivity analysis with kinetic modeling, we predicted that nickel dispersed on copper, i.e., Ni/Cu SAA, is a highly active and selective catalyst that can efficiently transform methane to ethylene. This work designs efficient SAA catalysts for direct methane activation and provides chemical insights into engineering compositions of SAAs to tune their catalytic performances.","PeriodicalId":9,"journal":{"name":"ACS Catalysis ","volume":"237 1","pages":""},"PeriodicalIF":12.9,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144329310","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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