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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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Detalles Bibliográficos
Autor principal: Gerrits, Nick
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
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