期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 57, 期 50, 页码 16339-16342出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201808593
关键词
cobalt; density-functional calculations; electrochemistry; reaction mechanisms; reduction
资金
- Ministry of Science and Technology of China [2016YFA0204100, 2016YFA0200200]
- National Natural Science Foundation of China [21573220, 21621063, 21802124]
- Key Research Program of Frontier Sciences of the Chinese Academy of Sciences [QYZDB-SSW-JSC020]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDA09030100]
- Westlake Education Foundation
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-N-4 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.
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