Multiscale study of the impact of fuel and catalyst nanostructure on hydrocarbon oxidation

Understanding  the impact of fuel composition and catalyst structure on the kinetics  of hydrocarbon catalytic oxidation is of crucial importance to design  and optimize automotive exhaust gas aftertreatment systems. The proposed  study builds on a multi-scale modeling approach involving potential  energy surface generation from electronic structure calculations (VASP),  mean-field microkinetics (Chemkin / UBI-QEP) and subsequent  globalization to obtain a macrokinetic model. The impact of the  nanostructure of platinum clusters on reactivity and selectivity will be  investigated for a variety of hydrocarbon blends representative of  exhaust gas composition, based on relevant molecular descriptors. In  parallel, an operando spectrokinetic study will allow to unravel the  oxidation mechanism on platinum and validate the corresponding  microkinetic model. The macrokinetic model accounting for structure and  fuel effects will be validated against industrial measurements.

Keywords: hydrocarbon, platinum, multi-scale modelling

Academic supervisor	Pr. Christophe Dujardin, UCCS/Chimie Lille
Doctoral School	SMRE, http://edsmre.univ-lille1.fr/
IFPEN Supervisor	Dr. André Nicolle, andre.nicolle@ifpen.fr
Ph.D. location	IFP Energies nouvelles, Rueil-Malmaison, France
Duration and start date	3 years, starting preferably on October 1, 2015
Employer	IFP Energies nouvelles, Rueil-Malmaison, France
Academic requirements	University Master degree in Physical Chemistry
Language requirements	Fluency in French and English, willingness to learn French
Other requirements	Knowledge in quantum chemistry modelling

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

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链接地址：https://blog.sciencenet.cn/blog-417402-907617.html

上一篇：Ph. D. in theoretical chemistry physics
下一篇：PhD position at the University of Halle