Theoretical chemistry

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