Comparison of Coverage-Dependent Binding Energy Models for Mean-Field Microkinetic Rate Predictions

Supplementary Dataset and Source Code for Figures: Comparison of Coverage-Dependent Binding Energy Models for Mean-Field Microkinetic Rate Predictions

FinalData

1) MC_ATAT.pkl: Kinetics Data generated using monte carlo simulations generated with ATAT

2) MC_Norskov2012Tern_hull_I_NZ.pkl: Kinetics data using piecewise linear model with fits to formation energy hull points

3) MC_WilsonTern_E0f0_hull_I_NZ.pkl: Kinetics data using activity model with fits to formation energy hull points

4) MC_quadTern_hull_I_NZ.pkl: Kinetics data using linear model with fits to formation energy hull points

5) cl_15.txt: Formation energy dataset at various NO-O configurations and coverages using DFT and ATAT

Scripts

1) mfModels_supplementary.py: Functions to compute all the models presented in this work

2) meanFieldExtractor.py: Functions to extract kinetics data at various conditions of temperatures and partial pressures for each model

3) fullKinetics.py: Script to generate the plots for the manuscript