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- Title
Reaction Mechanisms of Well‐Defined Metal–N<sub>4</sub> Sites in Electrocatalytic CO<sub>2</sub> Reduction.
- Authors
Zhang, Zheng; Xiao, Jianping; Chen, Xue‐Jiao; Yu, Song; Yu, Liang; Si, Rui; Wang, Yong; Wang, Suheng; Meng, Xianguang; Wang, Ye; Tian, Zhong‐Qun; Deng, Dehui
- 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.
- Subjects
METAL phthalocyanines; REACTION mechanisms (Chemistry); CARBON dioxide; CHEMICAL reduction; ELECTROCATALYSIS; CHEMICAL reactions
- Publication
Angewandte Chemie, 2018, Vol 130, Issue 50, p16577
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.201808593