Journal
ACS CATALYSIS
Volume -, Issue -, Pages 11137-11151Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.2c03378
Keywords
RMG; catalysis; oxidation; microkinetic modeling; platinum; hydrocarbons
Categories
Funding
- Alexander von Humboldt Foundation
- U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0019441, 0000232253]
- Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) [426888090]
- U.S. Department of Energy (DOE) [DE-SC0019441] Funding Source: U.S. Department of Energy (DOE)
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This study utilizes the Reaction Mechanism Generator (RMG) to automatically generate microkinetic models for the oxidation of combustion byproducts from stoichiometric gasoline direct injection engines on Pt catalysts. By combining first-principles mechanism construction and top-down parameter refinement, the study is able to describe experimental results and provide guidance for other challenging catalytic reactions.
Emissions from vehicles contain a variety of pollutants that must be either oxidized or reduced efficiently in the catalytic converter. Improvements to the catalyst require knowledge of the microkinetics, but the complexity of the exhaust gas mixture makes it challenging to identify the reaction network. This complexity was tackled by using the Reaction Mechanism Generator (RMG) to automatically generate microkinetic models for the oxidation of combustion byproducts from stoichiometric gasoline direct injection engines on Pt(111). The possibilities and the limitations encountered during the generation procedure are discussed in detail. A combination of first-principles-based mechanism construction and top-down parameter refinement allows a description of experimental results obtained by kinetic testing of a Pt/Al2O3 monolith under stoichiometric conditions. The study can serve as a blueprint for the usage of RMG for other challenging heterogeneously catalyzed reactions.
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