Fully Automated Kinetic Models Extend our Understanding of Complex Reaction Mechanisms

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.

Automated summary

Automating the creation and calibration of microkinetic models allows for detailed analysis of reaction mechanisms and multi-scale modeling of reactors based on ab initio calculations. The example of electrochemical CO2 reduction demonstrates the need for a structured and standardized representation of concepts across different scales. Significant progress has been made in this area through dynamic knowledge graphs, with partial successes in mechanism generation, quantum mechanical calculations, and calibration with experimental data.