First Principles Micro-kinetic Model of Catalytic Non-oxidative Dehydrogenation of Ethane over Close-packed Metallic Facets

Published: 20 March 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.