Postdoc in atomic scale simulations of the CO2 reduction at the solid-liquid interface

onsdag 13 maj 20

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Frist 31. maj 2020
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The Section for Atomic Scale Materials Modelling at DTU Energy, Technical University of Denmark (DTU), invites applications for a postdoc position in atomic scale simulations of CO2 reduction at the solid-liquid interface. The reduction of CO2 enables capture and utilization of CO2 for fuels and chemicals, thereby turning the climate pollutant into a resource for a sustainable society. 


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 reduction of CO2 at solid liquid interfaces. 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 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 September 1st 2020 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

Please submit your online application no later than 31 May 2020 (23:59 local time).


Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply online", fill out the online application form, and attach all your materials in English in one PDF file. The file must include:

  • Application (cover letter)
  • CV
  • Diploma (MSc/PhD)
  • List of publications
  • At least two references

Applications and enclosures received after the deadline will not be considered.


All interested candidates irrespective of age, gender, disability, race, religion or ethnic background are encouraged to apply.

DTU Energy

The Department of Energy Conversion and Storage is focusing on functional materials and their application in sustainable energy technology. Our research areas include fuel cells, electrolysis, polymer solar cells, magnetic refrigeration, superconductivity, thermoelectrics, sustainable synthetic fuels, and batteries. The Department, which has more than 200 employees, was founded in 2012. Additional information about the department can be found on


Technology for people
DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear vision to develop and create value using science and engineering to benefit society. That vision lives on today. DTU has 11,500 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. Our main campus is in Kgs. Lyngby north of Copenhagen and we have campuses in Roskilde and Ballerup and in Sisimiut in Greenland.