ArticleACS omega2022
Density Functional Theory Study of the Oxygen Reduction Reaction Mechanism on Graphene Doped with Nitrogen and a Transition Metal.
Article in ACS omega, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed.
- Theoretical investigation of electrocatalytic activity of Pt-free dual atom-doped graphene for OScientific reports · 2024Article
- Nitrogen-Rich Triazine-Based Covalent Organic Frameworks as Efficient Visible Light Photocatalysts for Hydrogen Peroxide Production.Nanomaterials (Basel, Switzerland) · 2024Article
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Authors and funding
6 authors.
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Abstract
The active centers of carbon nonplatinum catalysts doped with cobalt, iron, nickel, and copper have been simulated by quantum-chemical density functional theory methods. The thermodynamics of the electrochemical oxygen reduction reaction (ORR) on model catalysts has been determined. It was found that among the studied catalysts, graphene doped with cobalt and iron showed the best properties. A two-state reactivity effect has been found on a cobalt-containing catalyst, and a more detailed reaction mechanism has been proposed, including the stages of charging by an extra electron and association with water. The proposed mechanism explains several effects that have arisen during the modeling in relation to the classical mechanism.
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Registered trials
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