Cargando…
CO organization at ambient pressure on stepped Pt surfaces: first principles modeling accelerated by neural networks
Step and kink sites at Pt surfaces have crucial importance in catalysis. We employ a high dimensional neural network potential (HDNNP) trained using first-principles calculations to determine the adsorption structure of CO under ambient conditions (T = 300 K and P = 1 atm) on these surfaces. To thor...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8654054/ https://www.ncbi.nlm.nih.gov/pubmed/35003583 http://dx.doi.org/10.1039/d1sc03827c |