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First-principles surface reaction rates by ring polymer molecular dynamics and neural network potential: role of anharmonicity and lattice motion
Elementary gas–surface processes are essential steps in heterogeneous catalysis. A predictive understanding of catalytic mechanisms remains challenging due largely to difficulties in accurately characterizing the kinetics of such steps. Experimentally, thermal rates for elementary surface reactions...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10189860/ https://www.ncbi.nlm.nih.gov/pubmed/37206404 http://dx.doi.org/10.1039/d2sc06559b |