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Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au–water interfaces
The application of ab initio molecular dynamics (AIMD) for the explicit modeling of reactions at solid–liquid interfaces in electrochemical energy conversion systems like batteries and fuel cells can provide new understandings towards reaction mechanisms. However, its prohibitive computational cost...
| 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/PMC10074416/ https://www.ncbi.nlm.nih.gov/pubmed/37035698 http://dx.doi.org/10.1039/d2sc06696c |