In this study, we created a machine learning-based force field and used it to examine the diffusion of [Cu(NH3)2]+ complexes within Cu-Chabazite, enabling simulations over extended time scales. We explored various diffusion mechanisms and analyzed how the composition of the zeolite affects the pairing of Cu complexes.
Authors:
Joachim Bjerregaard, Martin Votsmeier & Henrik Grönbeck
The article is available here https://rdcu.be/d5X7J
All publications within CHASS are open access.
