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• W2895819610 abstract "Electrocatalytic CO2 reduction to CO emerges as a potential route of utilizing emitted CO2 . Metal-N-C hybrid structures have shown unique activities, however, the active centers and reaction mechanisms remain unclear because of the ambiguity in true atomic structures for the prepared catalysts. Herein, combining density-functional theory calculations and experimental studies, the reaction mechanisms for well-defined metal-N4 sites were explored using metal phthalocyanines as model catalysts. The theoretical calculations reveal that cobalt phthalocyanine exhibits the optimum activity for CO2 reduction to CO because of the moderate *CO binding energy at the Co site, which accommodates the *COOH formation and the *CO desorption. It is further confirmed by experimental studies, where cobalt phthalocyanine delivers the best performance, with a maximal CO Faradaic efficiency reaching 99 %, and maintains stable performance for over 60 hours." @default.
• W2895819610 created "2018-10-26" @default.
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• W2895819610 date "2018-11-11" @default.
• W2895819610 modified "2023-10-14" @default.
• W2895819610 title "Reaction Mechanisms of Well-Defined Metal-N₄ Sites in Electrocatalytic CO₂ Reduction" @default.
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• W2895819610 doi "https://doi.org/10.1002/anie.201808593" @default.
• W2895819610 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30312507" @default.
• W2895819610 hasPublicationYear "2018" @default.
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