Theoretical chemistry

Understanding the chemical properties of the supports (alumina-gamma in particular) and active phases of heterogeneous catalysts is a challenge that requires a detailed atomic scale description of systems and the quantification of events that are rare on this scale: chemical reactions. Quantum simulation appears to be a suitable tool for trying to overcome this challenge. However, continuous improvement of numerical methodologies and atomistic models is required to determine the complex structure of active sites, on the one hand, and their reactivity (rate constant), on the other. By covering all these aspects, this PhD research has provided answers to this dual challenge, while exploring the contributions of machine learning (ML) to the understanding of the active sites...

The dehydration of bio-based alcohols to form alkenes is a key reaction to obtain major chemical intermediates from biomass. It is efficiently catalyzed by zeolites presenting Brønsted acid sites and a crucial challenge is the control of its selectivity...

The olefin oligomerization reaction provides access to a broad range of key compounds in the fuel, petrochemical and fine chemistry sectors...

Zeolites are microporous crystalline aluminosilicates that exist in the natural state and can also be synthesised for a wide range of applications, from the biomedical industry to the production of renewable energy. (...) This work was carried out entirely at IFPEN as part of a doctoral thesis and has resulted in a new stable zeolite...

Chemical theory at quantum level (density functional theory or DFT) is an essential tool in rationalising the reaction mechanisms involved in the preparation of catalysts, as well as in their use, thanks to the optimisation of their activity [1,2]. IFPEN has carried out a number of projects aiming to shed light on these catalysts, which are of particular interest to industrial processes...

Scientific Woman of the Year – The 2014 Irène Joliot-Curie Prize: Hélène Olivier-Bourbigou, Head of research in the field of molecular catalysis at IFPEN