Computer-Generated Kinetics for Coupled Heterogeneous/Homogeneous Systems: A Case Study in Catalytic Combustion of Methane on Platinum
| Autor: | C. Franklin Goldsmith, Jelena Jelic, Felix Studt, Katrin Blondal, Richard H. West, Emily Mazeau |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
General Chemical Engineering Kinetics chemistry.chemical_element Catalytic combustion 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology Heterogeneous catalysis Industrial and Manufacturing Engineering Methane Catalysis chemistry.chemical_compound 020401 chemical engineering chemistry Chemical engineering Thermochemistry Density functional theory 0204 chemical engineering 0210 nano-technology Platinum |
| Zdroj: | Industrial & Engineering Chemistry Research. 58:17682-17691 |
| ISSN: | 1520-5045 0888-5885 |
| DOI: | 10.1021/acs.iecr.9b01464 |
| Popis: | The automatic microkinetic mechanism generator for heterogeneous catalysis, RMG-Cat, has been extensively updated. Density functional theory calculations were performed for 69 adsorbates on Pt(111), and the resulting thermodynamic properties were added to RMG-Cat. The thermo database is significantly more accurate; it includes nitrogen-containing adsorbates for the first time as well as better capabilities for predicting the thermochemistry of novel adsorbates. Additionally, RMG-Cat can now simultaneously pursue a mechanism expansion both on the surface and in the gas phase. This heterogeneous/homogeneously coupled capability is tested on the catalytic combustion of methane on platinum. The results confirm that under some conditions the catalyst is capable of inducing thermal ignition in the gas phase. |
| Databáze: | OpenAIRE |
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