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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2022
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| Materias: | |
| 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 |