法国石油与新能源研究院（IFPEN）招收博士--四月底申请截止

酱汁牛肉

PhD position at IFP Energies nouvelles (IFPEN)

Chemical sciences

Theoretical Studies on the Adsorption of PhosphoricAcid on γ-Al2O3 at the Solid Liquid Interface

The ever growing increase in both, the demand oftransportation fuels and the necessity to overcome environmental issues relatedto their combustion, has made catalysis a research topic of paramountimportance in our society. Molybdenum sulfide based hydrotreating catalysts areone of the most efficient systems in the removal of unwanted nitrogen andsulfur in combustion fuels.

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

In this PhD project we aim at the characterization andsimulation of the γ-Al2O3 impregnation by P by means ofstate of the art Ab initio Molecular Dynamics simulations (AIMD). Thesesimulations will allow a comprehensive analysis of the acid-base properties ofthe modified support at the SLI, hence giving us insights on the preparation ofMoS2-P catalysts and on innovative ways to improve this process.

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

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

Academic supervisor	Dr. MICHEL,  Carine, Laboratoire de Chimie, ENS-Lyon
Doctoral  School	ED206  Chimie, Procédés, Environnement / www.edchimie-lyon.fr
IFPEN  supervisor	Dr. CORRAL  VALERO, Manuel, Dép. Génie des Matériaux Divisés manuel.corral-valero@ifpen.fr
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 theses.ifpen.fr orcontact the IFPEN supervisor.

About IFP Energies nouvelles

IFP Energies nouvelles is a French public-sector research, innovationand training center. Its mission is to develop efficient, economical, clean andsustainable technologies in the fields of energy, transport and the environment.For more information, see www.ifpen.fr.

Dead line of submission: late April.