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Cation-induced changes in the inner- and outer-sphere mechanisms of electrocatalytic CO(2) reduction

The underlying mechanism of cation effects on CO(2)RR remains debated. Herein, we study cation effects by simulating both outer-sphere electron transfer (OS-ET) and inner-sphere electron transfer (IS-ET) pathways during CO(2)RR via constrained density functional theory molecular dynamics (cDFT-MD) a...

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Detalles Bibliográficos
Autores principales:	Qin, Xueping, Hansen, Heine A., Honkala, Karoliina, Melander, Marko M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10665450/ https://www.ncbi.nlm.nih.gov/pubmed/37993426 http://dx.doi.org/10.1038/s41467-023-43300-4

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