Title: Ab initio microkinetic modelling of hydrodesulfurization reactions catalysed by transition metal sulfides

One post-doctoral position (1 year, renewable for 6 months) will be opened from September 2016 in the Catalysis and Separation Division of IFP New Energy under the supervision of Pascal Raybaud.

Abstract

The atomic scale elucidation of catalytic hydrodesulfurization mechanisms is a mandatory step to open new routes for the improvement of transition metal sulfides catalysts industrially used.[1] However, bridging the gap between this atomic scale understanding and the industrial process requires to establish robust microkinetic models based on reaction rates calculated at a quantum level. A set of calculated adsorption constants of complex hydrocarbon molecules on a multisite model of MoS₂ based active phases have been recently determined by some of us.[2] The present post-doctoral research project aims at solving reaction mechanisms involving the carbon-sulfur bond breaking of such complex hydrocarbon molecules. In a second step, a microkinetic model will be built in order to simulate activity, selectivity and inhibiting effects. The theoretical results will be compared with available experimental catalytic data.

[1] "Catalysis by Transition Metal Sulfides – From Molecular Theory to Industrial Application". Book edited by H. Toulhoat and P. Raybaud. Editions Technip (France), 2013.
[2] S. Humbert, G. Izzet, P. Raybaud. J. Catal. 333 (2016) 78–93.

Candidates with a PhD in Theoretical Catalysis, Chemistry, Physical-Chemistry, Physics are invited to send a letter of motivation, CV and 2 letters of recommendation to the following contact:

Dr. Pascal Raybaud
IFP Energies nouvelles
Direction Catalyse et Séparation
Rond-point de l'échangeur de Solaize
BP 3 - 69360 Solaize - France
email: [email protected]
http://www.ifpenergiesnouvelles.fr