Effect of framework composition and NH3 on the diffusion of Cu+ in Cu-CHA catalysts predicted by machine-learning accelerated molecular dynamics

• Millan, Reisel
• Bello-Jurado, Estefania
• Moliner, Manual
• Boronat, Mercedes
• Gómez-Bombarelli, Rafael

Effect of framework composition and NH3 on the diffusion of Cu+ in Cu-CHA catalysts predicted by machine-learning accelerated molecular dynamics

arXiv:2305.12896

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2023

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