• CIT-95-740-748

Fully Automated Kinetic Models Extend our Understanding of Complex Reaction Mechanisms

Reference: Chemie Ingenieur Technik 95(5), 740-748, (2023)


Graphical abstract Automating the creation and calibration of microkinetic models enables researchers to perform detailed analysis of reaction mechanisms as well as multi-scale modelling of reactors based on ab initio calculations. The example of electrochemical CO2 reduction shows that this requires a structured and standardised representation of concepts across multiple scales. Massive progress has been made in this area through dynamic knowledge graphs, whereby the first partial successes can be reported in the area of mechanism generation, quantum mechanical calculations as well as calibration with experimental data.

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