Adsorption energies on transition metal surfaces: towards an accurate and balanced description

Density functional theory predictions of binding energies and reaction barriers provide invaluable data for analyzing chemical transformations in heterogeneous catalysis. For high accuracy, effects of band structure and coverage, as well as the local bond strength in both covalent and non-covalent i...

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Detalles Bibliográficos
Autores principales: Araujo, Rafael B., Rodrigues, Gabriel L. S., dos Santos, Egon Campos, Pettersson, Lars G. M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9652424/
https://www.ncbi.nlm.nih.gov/pubmed/36369277
http://dx.doi.org/10.1038/s41467-022-34507-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9652424/
https://www.ncbi.nlm.nih.gov/pubmed/36369277
http://dx.doi.org/10.1038/s41467-022-34507-y

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