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PhD scholarship in atomic scale simulations of the oxygen reduction reaction at the solid-liquid interface

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  • Full or part time
    Assoc Prof H. A. Hansen
  • Application Deadline
    No more applications being accepted
  • Funded PhD Project (Students Worldwide)
    Funded PhD Project (Students Worldwide)

About This PhD Project

Project Description

The Section for Atomic Scale Materials Modelling at DTU Energy, Technical University of Denmark (DTU), invites applications for a PhD scholarship on atomic scale simulations of the oxygen reduction reaction at the solid-liquid interface in fuel cell cathodes.

Liquid electrolytes are important in several electrocatalytic reactions, where solvated ions in the electrolyte are known to affect reaction rates, thereby modifying catalyst activity and selectivity. Simultaneously, atomic scale simulations based on Density Functional Theory ( DFT) have provided key insights into reaction energetics and kinetics, usually employing simple models neglecting the dynamics of the solid liquid interface and/or solvated electrolyte ions. Therefore, accurate understanding and prediction of reaction activity and selectivity remains a challenge.

Responsibilities and tasks

The successful candidate will use DFT and ab initio molecular dynamics simulations in combination with machine learning approaches to understand key properties of the liquid electrolyte that affect activity and selectivity for the electrochemical reduction of oxygen in fuel cells and metal air batteries. The project will be linked to other ongoing computational projects in the section working on electrocatalyst design and materials modelling.

• Your research could include the development of accelerated computational approaches to sample reactions of solid-liquid interfaces
• Your research could include development of algorithms or protocols to predict the behaviour for oxygen reduction catalysts under operating conditions
• You will be responsible for the daily progress of your research project
• As part of the PhD education, you will follow courses and assist in teaching activities
• You are expected to spend at least 3 months at a foreign research institution
• You will disseminate your work in international peer reviewed journals and at professional conferences.


Candidates should have a two-year master's degree (120 ECTS points) or a similar degree with an academic level equivalent to a two-year master's degree.

We favour candidates with a degree in physics, chemistry or materials science or a similar degree with an academic level equivalent to a master's degree in engineering. Experience with computational/theoretical physics, chemistry or related areas are an advantage.

Moreover, the successful candidate

• is innovative and able to work in cross-disciplinary teams
• has good communication skills in English, both written and spoken
• is able to work independently and take responsibility for the progress and quality of projects.

Approval and Enrolment

The scholarship for the PhD degree is subject to academic approval, and the candidate will be enrolled in one of the general degree programmes at DTU. For information about our enrolment requirements and the general planning of the PhD study programme, please see the DTU PhD Guide.


The assessment of the applicants will be made by: Head of Section, Professor Tejs Vegge and Associate Professor Heine A. Hansen

Further information

Further information may be obtained from Associate Professor Heine A. Hansen at [Email Address Removed]. Please do not send applications to these e-mail addresses, instead apply online as described below. You can read more DTU Energy at


Please submit your online application no later than 14 April 2020 (23:59 local time).

To view the full announcement and to apply:

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