PhD position available at IFP New Energy (Lyon, France)


The ever growing increase in both, the demand of transportation fuels and the necessity to overcome environmental issues related to their combustion, has made catalysis a research topic of paramount importance in our society. Molybdenum sulfide based hydrotreating catalysts are one of the most efficient systems in the removal of unwanted nitrogen and sulfur in combustion fuels.

MoS2 active phases are mostly supported by γ-Al2O3 and contains other promoters such as phosphorous. However, although this element is known to enhance the catalyst properties, it also renders the catalyst preparation difficult, since there is an interplay between many complicated chemical reactions at the Solid-Liquid Interphase (SLI), not fully controlled by experimentalists..

In this PhD project we aim at the characterization and simulation of the γ-Al2O3 impregnation by P by means of state of the art Ab initio Molecular Dynamics simulations (AIMD). These simulations will allow a comprehensive analysis of the acid-base properties of the modified support at the SLI, hence giving us insights on the preparation of MoS2-P catalysts and on innovative ways to improve this process.

During her/his research, the applicant will use advanced AIMD techniques for the computation of thermodynamic properties at the SLI, use this thermodynamic data to compute the adsorption phenomena and speciation of the impregnation solutions, simulate the vibrational spectra of adsorbed species and the zeta-potential of relevant systems. Therefore, at the end of the PhD, the applicant will master some of the most advanced simulation techniques in this domain and will have a strong expertise that will allow the candidate to share results with peer experimental and theoretical researchers in the growing community of scientists working on SLI phenomena.


Keywords: Theoretical Chemistry, Molecular Dynamics, Heterogeneous Catalysis, Surface Chemistry, Solution Chemistry, Speciation.


Academic supervisor

Dr. MICHEL, Carine, Laboratoire de Chimie, ENS-Lyon

Doctoral School

ED206 Chimie, Procédés, Environnement /

IFPEN supervisor

Dr. CORRAL VALERO, Manuel, Dép. Génie des Matériaux Divisés

PhD location

IFPEN and ENS Lyon, France 

Duration and start date

3 years, starting preferably on October 1, 2018

Academic requirements

Master degree in Theoretical Chemistry, Physical Chemistry or Materials Sci.

Language requirements

Fluency in French or English, willing to learn French

Other requirements

Knowledge of computer and scripting languages are an important asset


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

About IFP Energies nouvelles

IFP Energies nouvelles is a French public-sector research, innovation and training center. Its mission is to develop efficient, economical, clean and sustainable technologies in the fields of energy, transport and the environment. For more information, see our webpage.