MODES (Research group of Prof. Abhishek Khetan) is offering a PhD position (E13 TV-L, 75 %) for excellent candidates (f/m/d) in area of multiscale computational modelling of heterogeneous catalysis. The project will be focused on the thermal and catalytic properties of zeolite-based catalyst materials. Of special interest are understanding the mechanisms and reactivity of versatile Brønsted acid, Lewis acid and redox-active catalytic sites in zeolites and elucidation of design principles for tailoring their activity by introduction of heteroatoms into the framework. The work will also involve multiscale simulations of SCR reaction in commercial catalysts to understand and improve their performance in automotive exhaust gas purification.

Within the project, the doctoral student will perform simulation driven investigation of material properties using world-class supercomputing facilities of Forschungszentrum Jülich and RWTH Aachen University. The tasks include performing first-principles simulations of catalytic reaction in zeolite pores, estimation of reaction kinetics, reaction mechanisms, and optimization of tight-binding parameters for performing large scale molecular dynamics simulations. The work will be performed in close collaboration with experimental scientists from the Institute of Inorganic Chemistry (IAC) and the Institute for Combustion Engines (VKA) at RWTH Aachen. Participation in the preparation of courses, teaching duties, and administrative duties are expected.

This is one of two PhD positions currently available in the group. The PhD position is initially offered for 3 years with a possibility of extension up to a maximum of 4.5 years. The application deadline is 29.08.2021 and the starting date is as soon as possible. The candidates selected after the first screening round following application with the required documents will be contacted for interviews. These candidates are expected to give a short online presentation of 30 (25 mins presentation + 5 mins questions) on a selected research topic which will be followed by a personal interview of 30 mins.

Applications should include degree transcripts and certificates, proof of language skills in English, a detailed curriculum vita with information on awards, presentations, publications, a short  motivation letter and at least two letters of recommendation. The motivation letter should be a MS-Word/PDF document of max. of 2 pages with single spaced text of size 12 in font Calibri or Times. Qualified candidates are asked to submit their application electronically (as a single PDF file) via email to [email protected]. Please include the words “PhD-MODES” in the subject of your email.