Scripts for BMA paper
This repository has the scripts to generate data for paper titiled "Implementing the Blowers–Masel Approximation to Scale Activation Energy Based on Reaction Enthalpy in Mean-Field Microkinetic Modeling for Catalytic Methane Partial Oxidation", base_original has the scripts for 81 hypothetical metals
on models with Arrhenius rates, base_bm has the scripts for 81 hypothetical on models with Blowers-Masel rates.
To run the scripts, please follow the instruction on RMG website to build a conda environment.
Please contact Chao Xu, [email protected] for any questions.
If you found the scripts in this repo useful, please consider citing
@article{doi:10.1021/acscatal.3c05436,
author = {Xu, Chao and Mazeau, Emily J. and West, Richard H.},
title = {Implementing the Blowers–Masel Approximation to Scale Activation Energy Based on Reaction Enthalpy in Mean-Field Microkinetic Modeling for Catalytic Methane Partial Oxidation},
journal = {ACS Catalysis},
volume = {14},
number = {10},
pages = {8013-8029},
year = {2024},
doi = {10.1021/acscatal.3c05436},
URL = {https://doi.org/10.1021/acscatal.3c05436},
eprint = {https://doi.org/10.1021/acscatal.3c05436}}