A rational design of manganese electrocatalysts for Lewis acid-assisted carbon dioxide reduction

Herein, the mechanisms of Brønsted acid- and Lewis acid-assisted CO 2 electroreduction by Mn(mesbpy)(CO) 3 Br ( 1 ) were investigated by density functional theory calculations. Our results indicate that for the Lewis acid-assisted cycle, an energy sink ( 13 ) is present owing to the interaction betw...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2019, Vol.21 (17), p.8849-8855
Hauptverfasser:	Wang, Xiaoli, Ma, Haiyan, Meng, Caiyun, Chen, Dezhan, Huang, Fang
Format:	Artikel
Sprache:	eng
Schlagworte:	Acids Carbon dioxide Carbon monoxide Cartesian coordinates Catalysis Catalytic activity Computation Density functional theory Electrocatalysts Lewis acid Manganese Reduction Substitutes
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