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Accurate Simulations of the Reaction of H(2) on a Curved Pt Crystal through Machine Learning
[Image: see text] Theoretical studies on molecule–metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed,...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8724818/ https://www.ncbi.nlm.nih.gov/pubmed/34918518 http://dx.doi.org/10.1021/acs.jpclett.1c03395 |