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:
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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.

Institutions

SLAC National Accelerator Laboratory, Stanford University School of Engineering

Categories

Heterogeneous Catalysis, Surface Chemistry

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