Research paperFirst-principle based modeling of urea decomposition kinetics in aqueous solutions

- Post-HF electronic study of urea decomposition pathways in aqueous solutions.
- Validation of a multi-scale kinetic modeling methodology for aqueous phase.
- Impact of the number of explicit water molecules involved in reaction on kinetics.
- Contribution of HNCO hydrolysis in aqueous phase during urea decomposition.

This study aims at validating a multi-scale modeling methodology based on an implicit solvent model for urea thermal decomposition pathways in aqueous solutions. The influence of the number of cooperative water molecules on kinetics was highlighted. The obtained kinetic model is able to accurately reproduce urea decomposition in aqueous phase under a variety of experimental conditions from different research groups. The model also highlights the competition between HNCO desorption to gas phase and hydrolysis in aqueous phase, which may influence SCR depollution process operation.

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