The 1st industrial chair within the IdexLyon projecta, ROAD4CAT (RatiOnAl Design for CATalysis), launched in June 2018, brings together IFPEN and the Chemistry Laboratory at École Normale Supérieure Lyon(1). Its holder Pascal Raybaud, a researcher in the Catalysis, Biocatalysis and Separation Division, delivers Master’s level lectures in the relevant themes.

The chair’s scientific strategy is based on an innovative research approach to computational chemistry on a quantum level, applied to the rational design of
heterogeneous catalysts, as well as the precise understanding (on an atomic scale) of the mechanisms at work, from their preparation (active phase genesis)
through to their operation (key properties) in reaction conditions. The research will mobilize ten researchers from the partner teams (IFPEN, ENSL, UCBL,
CNRS), four PhD students and five postdoctoral researchers for a period of five years.

Ongoing research conducted by the first two PhD students and first two postdoctoral researchers has delivered promising results that will appear in scientific publications:
• the quantum simulation of structural, electronic and spectroscopic properties provides a better understanding of the amorphous MoS3 phase (figure), a key intermediate for the activation mechanisms of the MoS2 phase, which is likely to be employed in the hydrodesulfurization reaction, in the photoreduction of CO2 or in the hydrogen evolution reaction;
• the interaction of inorganic additives with the alumina-gamma support employed for industrial catalysts is described by a combined quantum modeling/NMR spectroscopy approach;
• the use of advanced quantum methods also improves the prediction of optical properties and charge mobility within the molybdenum oxysulfide materials. The potential of solar fuels, produced by photocatalysis, is thus being explored.

Various amorphous MoS3 phase nanoclusters identified by quantum simulations.

This research will have an environmental and societal impact associated with the improvement in the eco-efficiency of catalytic processes and the reduction in the quantity of metallic atoms employed in catalysts.

a - ANR-16-IDEX-0005 excellence institute.

(1) IFPEN 2018 activity report, page 35

Scientific contact: Pascal Raybaud




Scientific Assistant Director
Researcher in Molecular Modeling applied to Catalysis