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.

 
Qualifications
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 1^st 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 [email protected]. Please do not send applications to this e-mail address, instead apply online as described below.

You can read more DTU Energy at http://www.energy.dtu.dk

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

To view the full announcement and to apply: http://www.career.dtu.dk