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PhD position, computational electrochemistry (No replies)

marko.melander
2 years ago
marko.melander 2 years ago

The Department of Chemistry, in the Faculty of Mathematics and Science is currently seeking to recruit a candidate for the position of

DOCTORAL RESEARCHER, COMPUTATIONAL ELECTROCHEMISTRY

starting on August 1st, 2022 or as agreed for four years.

A fully funded four-year PhD position in Computational electrochemistry is available in Adj. Prof. Marko Melander’s group at the Department of Chemistry at the University of Jyväskylä, Finland. The newly established group focuses on understanding electrocatalytic reactions with multiscale methods ranging from advanced grand canonical ensemble DFT methods (GCE-DFT) to microkinetic simulations. In the current project funded through the Academy of Finland Research Fellow grant “CompEL: Computational Electrochemistry to Resolve Electrocatalytic Oxygen Reduction” we will address the oxygen reduction reaction (ORR) with constant electrode potential and pH GCE-DFT methods. The project involves collaboration with both experimental and theoretical groups.

Responsibilities and tasks

The advertised position focuses on improving the description of electrochemical solid-liquid interfaces using implicit/explicit solvent models and constant potential/pH GCE-DFT methods. The successful applicant will work on the following topics:

  • Using GCE-DFT methods to study ORR thermodynamics and kinetics.
  • Developing, parametrizing, and using model Hamiltonian methods to study surface phase diagrams under reaction conditions.
  • Kinetic simulations of ORR under reaction conditions.

This project will enable you to learn theoretical/computational approaches in electrocatalysis and modelling of electrochemical interfaces, to obtain implementation and method developments skills, and to work in a supportive, cross-disciplinary environment on an interesting project.

Qualifications we are looking for

Ideal candidates for this PhD position 

  • have prior experience in DFT simulations of condensed matter or heterogeneous interfaces
  • preferably have experience in and knowledge of heterogeneous (electro)catalysis or electrochemistry at the atomistic scale
  • enjoy teamwork and have good communication skills
  • are fluent in English, both written and spoken. 

Previous experience in Python programming, code/method development, and familiarity high-performance computing environments are considered as advantages but are not a must.
The tasks of a Doctoral Researcher focus on research aiming at the completion of a doctoral thesis, doctoral studies, assisting teaching tasks, and other related tasks to these. 

The eligible candidate has or is about to obtain an MSc degree or equivalent in (computational) chemistry, physics, materials science, or related field.

Applying, and further information on Finland and the University of Jyväskylä

More information and application instructions are available through the official announcement at

https://bit.ly/3uRCFXj

Applications are to be submitted through the online application form provided in the official announcement.




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Ab initio (from electronic structure) calculation of complex processes in materials