First Principles Micro-kinetic Model of Catalytic Non-oxidative Dehydrogenation of Ethane over Close-packed Metallic Facets
Published: 20-03-2019| Version 1 | DOI: 10.17632/x85vfbxccf.1
Contributors:
Martin Hansen,
Jens Nørskov,
Thomas Bligaard
Description
Python code and raw data for the micro-kinetic model, presented in "First Principles Micro-kinetic Model of Catalytic Non-oxidative Dehydrogenation of Ethane over Close-packed Metallic Facets".
Files
Steps to reproduce
Requirements: - ASE version 3.16.2 - CatMAP version 0.3.0 Run python scripts in order of their filename integer prefix.