Understanding the impact of fuel composition and catalyst structure on the kinetics of hydrocarbon catalytic oxidation is of crucial importance to design and optimize automotive exhaust gas aftertreatment systems. The proposed study builds on a multi-scale modeling approach involving potential energy surface generation from electronic structure calculations (VASP), mean-field microkinetics (Chemkin / UBI-QEP) and subsequent globalization to obtain a macrokinetic model. The impact of the nanostructure of platinum clusters on reactivity and selectivity will be investigated for a variety of hydrocarbon blends representative of exhaust gas composition, based on relevant molecular descriptors. In parallel, an operando spectrokinetic study will allow to unravel the oxidation mechanism on platinum and validate the corresponding microkinetic model. The macrokinetic model accounting for structure and fuel effects will be validated against industrial measurements.

Keywords: hydrocarbon, platinum, multi-scale modelling

For more information or to submit an application, see this link or contact the IFPEN supervisor.