Controlled Electrochemical Barrier Calculations without Potential Control

[Image: see text] The knowledge of electrochemical activation energies under applied potential conditions is a prerequisite for understanding catalytic activity at electrochemical interfaces. Here, we present a new set of methods that can compute electrochemical barriers with accuracy comparable to...

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Detalles Bibliográficos
Autores principales: Beinlich, Simeon D., Kastlunger, Georg, Reuter, Karsten, Hörmann, Nicolas G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688182/
https://www.ncbi.nlm.nih.gov/pubmed/37933878
http://dx.doi.org/10.1021/acs.jctc.3c00836

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688182/
https://www.ncbi.nlm.nih.gov/pubmed/37933878
http://dx.doi.org/10.1021/acs.jctc.3c00836

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