Data · dataset · 2017
RMG-Cat version 1.0 examples for automated reaction mechanism generation of heterogeneous catalysis
Listed in DataCite
Files accompanying a manuscript describing the open-source software RMG-Cat, the version of Reaction Mechanism Generator modified for Heterogeneous Catalysis.
Description
We demonstrate its use in building a micro-kinetic model for the dry reforming of methane on nickel. Included are the input files, output files, and a Jupyter Python notebook containing all the post-processing needed to generate the figures, and the figures.
The manuscript has now been published. Please cite that work as well as this data set:"Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis"C. Franklin Goldsmith and Richard H. WestThe Journal of Physical Chemistry C 2017 121 (18), 9970-9981DOI: 10.1021/acs.jpcc.7b02133
Links
Where it is published
- Repository landing page figshare.com/articles/dataset/RMG-Cat_version_1_0_examples_for_automated_re… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.4640098 ↗
DOI / persistent id · from DataCite
Documentation and papers
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.4640098 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.4640098 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Chemical engineering · Chemical sciences
- Inferred from text
- Catalysis and mechanisms of reactions 80%
Related
Provenance · 1 source records, 11 field assertions
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|---|---|---|---|
| DataCite | 10.6084/m9.figshare.4640098 | 12 d ago | JSON v1 |
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