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Postdoc in Atomic Scale Simulations of Solid-Liquid Interfaces

Technical University of Denmark - Section for Atomic Scale Materials Modelling, DTU Energy

Location: Lyngby - Denmark
Salary: Not Specified
Hours: Full Time
Contract Type: Fixed-Term/Contract
Placed On: 20th April 2021
Closes: 16th May 2021

Postdoc in Atomic Scale Simulations of Solid-Liquid Interfaces

The Section for Atomic Scale Materials Modelling at DTU Energy, Technical University of Denmark (DTU), invites applications for a postdoc position on atomic scale simulations of the oxygen reduction reaction at solid-liquid interfaces.

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 applicant 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 at solid-liquid interfaces
  • Your research could include development of algorithms or protocols to predict the behaviour for carbon dioxide reduction catalysts under operating conditions
  • You will be responsible for the daily progress of your research project
  • You will disseminate your work in international peer reviewed journals and at professional conferences.


Candidates should have a PhD degree or equivalent in physics, chemistry, or related fields.

You must have a strong background in atomic scale simulations, and you are expected to have performed original scientific research within the area. Experience with density functional theory (DFT), molecular dynamics simulations, or machine learning is an advantage. Flexibility and self-motivation are desired skills at DTU.

In addition, we expect you to be interested in collaboration and take personal responsibility for your work. Furthermore,

  • You are driven by pushing boundaries
  • You enjoy working with complex topics
  • You have excellent communication skills in English, both written and spoken

We offer

DTU is a leading technical university globally recognized for the excellence of its research, education, innovation and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility.

Salary and terms of employment

The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union.

The period of appointment is two years, starting 1 September 2021 or shortly thereafter.

You can read more about career paths at DTU here.

Further information

Further information may be obtained from Associate Professor Heine A. Hansen at Please do not send applications to this e-mail address, instead apply online as described below.

You can read more DTU Energy at

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark.

Application procedure

To apply, please read the full job advertisement at

Application deadline: 16 May 2021

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* Salary has been converted at the prevailing rate on the date placed
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