A first-principles investigation of substrate oxidation effects on the catalytic activity of a Co single-atom supported on C2N for the oxygen evolution reaction†
{"title":"A first-principles investigation of substrate oxidation effects on the catalytic activity of a Co single-atom supported on C2N for the oxygen evolution reaction†","authors":"Yifei Rao, Li Sheng, Yanan Zhou and Wenhua Zhang","doi":"10.1039/D4CC06763K","DOIUrl":null,"url":null,"abstract":"<p >In this work, the substrate oxidation effects on the catalytic activity of a C<small><sub>2</sub></small>N supported Co single-atom for the oxygen evolution reaction (OER) were theoretically investigated. The 2*OH-covered Co single atom on partially oxidized C<small><sub>2</sub></small>N (2*OH-Co@6O-C<small><sub>2</sub></small>N) achieves the highest OER performance with an overpotential of 0.32 V. Our work provides new considerations for the design of future single-atom electrocatalyst materials.</p>","PeriodicalId":67,"journal":{"name":"Chemical Communications","volume":" 20","pages":" 4006-4009"},"PeriodicalIF":4.2000,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Communications","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2025/cc/d4cc06763k","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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Abstract
In this work, the substrate oxidation effects on the catalytic activity of a C2N supported Co single-atom for the oxygen evolution reaction (OER) were theoretically investigated. The 2*OH-covered Co single atom on partially oxidized C2N (2*OH-Co@6O-C2N) achieves the highest OER performance with an overpotential of 0.32 V. Our work provides new considerations for the design of future single-atom electrocatalyst materials.
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