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Catalysts 2019, 9(3), 227; https://doi.org/10.3390/catal9030227

CaRMeN: An Improved Computer-Aided Method for Developing Catalytic Reaction Mechanisms

1
Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology (KIT), 76131 Karlsruhe, Germany
2
Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen, Germany
*
Author to whom correspondence should be addressed.
Received: 25 January 2019 / Revised: 24 February 2019 / Accepted: 25 February 2019 / Published: 1 March 2019
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Abstract

The software tool CaRMeN (Catalytic Reaction Mechanism Network) was exemplarily used to analyze several surface reaction mechanisms for the combustion of H2, CO, and CH4 over Rh. This tool provides a way to archive and combine experimental and modeling information as well as computer simulations from a wide variety of sources. The tool facilitates rapid analysis of experiments, chemical models, and computer codes for reactor simulations, helping to support the development of chemical kinetic models and the analysis of experimental data. In a comparative study, experimental data from different reactor configurations (channel, annular, and stagnation flow reactors) were modeled and numerically simulated using four different catalytic reaction mechanisms from the literature. It is shown that the software greatly enhanced productivity. View Full-Text
Keywords: catalytic combustion; automation; digitalization; mechanism analysis; rhodium; methane catalytic combustion; automation; digitalization; mechanism analysis; rhodium; methane
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Gossler, H.; Maier, L.; Angeli, S.; Tischer, S.; Deutschmann, O. CaRMeN: An Improved Computer-Aided Method for Developing Catalytic Reaction Mechanisms. Catalysts 2019, 9, 227.

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