Toward benchmarking theoretical computations of elementary rate constants on catalytic surfaces: formate decomposition on Au and Cu

With the emergence of methods for computing rate constants for elementary reaction steps of catalytic reactions, benchmarking their accuracy becomes important. The unimolecular dehydrogenation of adsorbed formate on metal surfaces serves as a prototype for comparing experiment and theory. Previously...

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Detalles Bibliográficos
Autores principales: Muramoto, Eri, Chen, Wei, Jia, Xiwen, Friend, Cynthia M., Sautet, Philippe, Madix, Robert J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8768843/
https://www.ncbi.nlm.nih.gov/pubmed/35173946
http://dx.doi.org/10.1039/d1sc05127j

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8768843/
https://www.ncbi.nlm.nih.gov/pubmed/35173946
http://dx.doi.org/10.1039/d1sc05127j

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