This repository contains code to perform calculations done in "Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm". Please refer to reference 1 for the theory and background of the project.
All the calculations and and plots generated for reference 1 can be accessed by running ipynb/importance_learning.ipynb. The file generates an amorphous 2D lattice, calculates kinetic barriers, and implements the importance learning algorithm.
[1] Vandervelden, C.; Khan, S. A.; Scott, S. L.; Peters, B. Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm. React. Chem. Eng. 2020, 5, 77-86.