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PhD position: Modeling of nitrogen oxidation rea ... (No replies)
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The Exner group is going to hire a PhD student as
Scientific Researcher (f/m/d)
(Payment according to Grade E 13 TV-L, 50%)
at the Faculty of Chemistry, Theoretical Inorganic Chemistry, Campus Essen.
The working group Theoretical Inorganic Chemistry, headed by Prof. Dr. Kai S. Exner, deals with the theoretical description of catalytic processes at electrified solid/liquid interfaces for electrochemical applications. As part of the Research Unit UNODE, a PhD position is to be filled that aims to comprehend the nitrogen oxidation reaction (NOR) over Pd-based materials on the atomic scale in close cooperation with other experimental and theoretical working groups. The scientific researcher can network well within UNODE and uses these synergies to resolve the elementary processes of the NOR to spur materials development.
Main research topics and duties:
Scientific participation in the research project UNODE, TP 11 (further information can be found here: https://www.ruhr-uni-bochum.de/for2982/). The advertised position is part of the Exner group, which focuses on the application of density functional theory (DFT) calculations for the description of electrocatalytic reactions.
Nitrogen oxidation has been proposed as a ‘dream reaction’ to convert nitrogen, N2, from the air to nitrate, NO3–, by application of an electrode potential under anodic polarizing conditions. However, the oxygen evolution reaction (OER) is a competing reaction in aqueous electrolytes, and thus, the anodic oxidation of nitrogen is inevitably accompanied by a selectivity problem. Selectivity of the competing reaction channels is aimed to be understood at the atomic level and is connected to experimental data within UNODE. For this purpose, electronic structure calculations in the DFT approximation are used, which are analyzed by descriptor-based approaches. An exemplary overview of the methods used in the Exner group can be found in the literature (e. g.,
https://scholar.google.com/citations?view_op=list_works&hl=de&hl=de&user=i6og1jMAAAAJ):
In addition, the scientific researcher will be involved in the implementation of teaching activities or administrative tasks.
As part of this graduate position, the successful applicant is offered ample opportunity for further scientific training (culminating in a PhD).
Please note: postdoctoral fellows are not eligible for this position!
Required qualifications:
Completed university degree in chemistry, physics, or informatics of at least 8 semesters. A good degree (min. 2.0 according to the German grading system) is required. Very good written and spoken English skills are also a prerequisite.
In addition, knowledge in the application of electronic structure calculations (density functional theory, e. g., VASP, WIEN2k, CP2K or SeqQuest) are expected. Knowledge in the field of (theoretical) electrochemistry is not required but will be considered positively in the application process.
Application deadline: January 18, 2023
Expected start of position: April 1, 2023
Contract period: 36 months
Please submit your application (motivation letter, CV, diplomas, transcript of modules taken with grades, PhD certificate, a letter of recommendation) quoting reference 2203-22 to Prof. Dr. Kai Exner, Universität Duisburg- Essen, Fakultät für Chemie, Campus Essen, 45117 Essen. Please compile your application in a single PDF file and send it via email to [email protected].