Datenpaket: Ni nanoparticles modeling dataset for "The interplay of nanoparticle size and reaction temperature limits the ammonia decomposition kinetics on dual-site Ni catalysts"

The present dataset contains structural files as well as data regarding surface sites relative to the modelling of Ni nanoparticles in the context of the following pubblication:
"The interplay of nanoparticle size and reaction temperature limits the ammonia decomposition kinetics on dual-site Ni catalysts" by Wang et al.

The following dataset contains:

1. Sampled Ni nanoparticles trajectories in extended xyz format, all compressed in tar.xz format. In the tar.xz files, the script used to extract the surface sites data is also available.
2. json files containing dictionaries of the number of surface sites of each particle trajectory.
3. Python script to plot the data.