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Postdoc | Modeling of the adsorption, diffusion ... (No replies)
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A postdoctoral research associate position, based on quantum and classical molecular simulation approaches, is available within the joint experimental/theoretical project “MENIHR”. This program, funded by the French Research Agency (ANR), aims at joining experimentalists and theoreticians to design molybdenum nitride and carbide surfaces for applications in heterogeneous catalysis as a replacement for noble metals, in particular for the “water-gas shift” reaction.
The recruited researcher will carry out a theoretical study combining quantum (Density Functional Theory) and classical (Monte Carlo/Molecular Dynamics) calculations to investigate the adsorption, diffusion, and reaction of simple gases (e.g. CO, CO2, CH4, O2, H2O) on transition metal carbide/nitride surfaces.
This work decomposes into 4 parts: (i) Designing a simple molecular model of carbide/nitride surfaces, (ii) Determine the catalytic reactions/mechanisms on these surfaces, (iii) Study the adsorption and diffusion processes by classical simulation, and (iv) Develop a simple approach to predict the macroscopic behavior of the system from the quantities and magnitudes determined at the molecular scale.
The successful candidate will work at LIPhy in Grenoble (with B. Coasne) in collaboration with ISCR in Rennes (with M. Kepenekian). Several stays of a week or two are planned at ISCR through already available funding. The candidate will work in close collaboration with experimental colleagues from ISCR (CSM group) and LSFC, a joint Laboratory between CNRS and Saint-Gobain.
Candidates. The candidate must have:
o A completed (or nearing completion) PhD in chemistry, physics, physical chemistry or materials science,
o A strong background in molecular simulation (classical and/or quantum) with knowledge related to solid surfaces and their physical and/or chemical properties (adsorption, catalysis, diffusion, etc.),
o Ability to conduct research in physical chemistry as evidenced by a strong publication record in international peer-reviewed journals,
o Ability to work in interdisciplinary projects (experiment, theory),
o Evidence of ability to work independently and in active collaboration within a research team,
o Be highly motivated and have a strong commitment to research,
o Good oral and written communication skills in English, suitable for preparing scientific publications in world-class journals and presenting research at international conferences.
Practical aspects. The position is available starting Jan. 2023 and lasts for ~18 months. The net take home salary is about ~2000/2100 euros/month. Applicants should apply through the CNRS dedicated website:
https://emploi.cnrs.fr/Offres/CDD/UMR5588-BENCOA-006/Default.aspx?lang=EN