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Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study
[Image: see text] The HCl + Au(111) system has recently become a benchmark for highly activated dissociative chemisorption, which presumably is strongly affected by electron–hole pair excitation. Previous dynamics calculations, which were based on density functional theory at the generalized gradien...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6366682/ https://www.ncbi.nlm.nih.gov/pubmed/30740194 http://dx.doi.org/10.1021/acs.jpcc.8b10686 |