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Effect of Framework Composition and NH(3) on the Diffusion of Cu(+) in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics
[Image: see text] Cu-exchanged zeolites rely on mobile solvated Cu(+) cations for their catalytic activity, but the role of the framework composition in transport is not fully understood. Ab initio molecular dynamics simulations can provide quantitative atomistic insight but are too computationally...
| 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/PMC10683499/ https://www.ncbi.nlm.nih.gov/pubmed/38033797 http://dx.doi.org/10.1021/acscentsci.3c00870 |