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Test of the Transferability of the Specific Reaction Parameter Functional for H(2) + Cu(111) to D(2) + Ag(111)
[Image: see text] The accurate description of the dissociative chemisorption of a molecule on a metal surface requires a chemically accurate description of the molecule–surface interaction. Previously, it was shown that the specific reaction parameter approach to density functional theory (SRP–DFT)...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6189907/ https://www.ncbi.nlm.nih.gov/pubmed/30344838 http://dx.doi.org/10.1021/acs.jpcc.8b05658 |