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Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations
[Image: see text] Within this Perspective, we critically reflect on the role of first-principles molecular dynamics (MD) simulations in unraveling the catalytic function within zeolites under operating conditions. First-principles MD simulations refer to methods where the dynamics of the nuclei is f...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10476167/ https://www.ncbi.nlm.nih.gov/pubmed/37671178 http://dx.doi.org/10.1021/acscatal.3c01945 |