PhD scholarship in Physics, Chemistry or Materials Science 950 views

PhD scholarship in Physics, Chemistry or Materials Science

The Section for Atomic-Scale Materials-Modelling at DTU Energy, Technical  University of Denmark (DTU), invites applications for a PhD scholarship in computational-design of electrocatalysts for CO2 reduction.

The research project is part of the Villum-Center for the Science of Sustainable-Fuels and Chemicals-(V-SUSTAIN), which brings together researchers from the Technical University of Denmark,- Stanford University ,- University of Copenhagen , and – University of Southern Denmark , among others.


  1. The successful candidate will use atomic-scale simulation techniques like Density Functional Theory (DFT) to elucidate the fundamental reaction mechanisms and active sites of the electrochemical reduction of CO2.
  2. The DFT calculations will be combined with computational approaches such as machine learning, cluster expansion and genetic algorithms to design promising new catalysts structures and compositions in more realistic environments, e.g. in solution.
  3. The project will be carried out in close collaboration with experimental groups in the Villum Center V-SUSTAIN and linked to other ongoing computational projects in the section working on electrocatalyst design and materials modelling.
  4. Your research could include the development of accelerated computational approaches and automated workflows to screen and evaluate large classes of CO2 reduction electrocatalysts.
  5. Your research could include the development of machine learning or cluster expansion methods to describe long time/length-scale processes/structures for CO2 reduction electrocatalysts.
  6. Your research could include development of algorithms to predict the behaviour of CO2 reduction  electrocatalysts  under operating conditions.
  7. You will be responsible for the daily progress of your research project
  8. As part of the PhD education, you will follow courses and assist in teaching activities
  9. You are expected to spend at least 3 months at a foreign research institution
  10. You will disseminate your work in international peer reviewed journals and at professional conferences.

Required Qualifications

  1. 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.
  2. 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.
  3. Experience with computational/theoretical physics, chemistry or related areas are an advantage.
  4. 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.
  5. For information about our enrolment requirements and the general planning of the PhD study programme, please see the DTU PhD Guide.

Salary and appointment terms

  1. The appointment will be based-on the collective-agreement with the Danish Confederation of Professional-Associations.
  2. The allowance will be agreed upon with the relevant union. The period of employment is 3 years.
  3. You can read more about career paths at DTU here.

Further information

Further information  may be obtained from Professor Tejs Vegge at or Associate Professor Heine A. Hansen  at

Please do not send applications to these e-mail addresses, instead apply online as described below.

How to apply:

  1. Please submit your online application no later than 24 May 2020 (23:59 local time).
  2. Applications must be submitted as one PDF file containing all materials to be given consideration.
  3. 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:
  4. A letter motivating the application (cover letter)
  5. Curriculum vitae
  6. Grade transcripts and BSc/MSc diploma
  7. Excel sheet with translation of grades to the Danish grading system (see guidelines and Excel spreadsheet here)
  8. Candidates may apply prior to obtaining their master’s degree but cannot begin before having received it.
  9. Applications and enclosures received after the deadline will not be considered.
  10. All interested candidates irrespective of age, gender, race, disability, religion or ethnic background are encouraged to apply.

Quick Overview

Type of Position PhD
Closing date 24 May 2020
Subjects Computational design, electrocatalysts, CO2 reduction

Further information may be obtained from Professor Tejs Vegge at or Associate Professor Heine A. Hansen at

More information

Technical University of Denmark

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