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...

Descripción completa

Detalles Bibliográficos
Autores principales: Millan, Reisel, Bello-Jurado, Estefanía, Moliner, Manuel, Boronat, Mercedes, Gomez-Bombarelli, Rafael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

Ejemplares similares