nanoparticles_ensembles

A Python/Cython library useful to:

• Produce ensembles of nanoparticles (fcc single crystals, decahedra and icosahedra) with arbitrary size and shape, low or high level of symmetry.
• Obtain the 3D grid of active sites of the nanoparticles and calculate the corresponding active sites distribution.
• Calculate the probabilities of the nanoparticles with a Boltzmann distribution and analyze the effect of the presence of metastable shapes in the ensemble on the catalytic activity.

Requirements:

• NumPy
• SciPy
• Matplotlib
• ASE (Atomic Simulation Environment)
• Cantera
• Cython

Installation:

To compile the Cython code, navigate to the folder nanoparticles and type in a terminal: bash cython_cmd

Authors:

• Raffaele Cheula (raffaele.cheula@polimi.it)

Reference:

R. Cheula, M. Maestri, G. Mpourmpakis, "Modeling Morphology and Catalytic Activity of Nanoparticle Ensembles Under Reaction Conditions", ACS Catalysis, 2020, DOI: 10.1021/acscatal.0c01005