PhD position in Accelerated discovery of catalytic materials for Power2X using integrated computational, experimental and machine learning workflows - DTU Energy

Updated: 4 months ago

The Section for Autonomous Materials Discovery at DTU Energy is looking for outstanding candidates for a PhD position within the field of integrated computational, experimental and machine learning workflows for accelerated discovery of new materials for Power2X. This PhD position specifically targets the development of autonomous workflows capable of asynchronously deploying high-throughput electronic structure calculations, acquisition and analyzing data from databases, and deploying new synthesis procedures or characterization experiments.

The position is one of the 9 open PhD positions in the 2023 CAPeX PhD cohort call . CAPeX is a 13-year and 300 MDKK “Pioneer Center for Accelerating P2X Materials Discovery”, funded by Danish Ministry of Higher Education and Science, the Danish National Research Foundation, the Carlsberg Foundation, the Lundbeck Foundation, the Novo Nordisk Foundation, and the Villum Foundation. CAPeX is hosted by the Technical University of Denmark (DTU) and co-hosted by Aalborg University (AAU), and unites leading experts from DTU, AAU, University of Copenhagen, Aarhus University, and the University of Southern Denmark with international partners from Stanford University, Utrecht University, and the University of Toronto to form a truly Pioneering Center on P2X. You can read more about the CAPeX research themes and X-trails, our organization, and the other open PhD and postdoc cohort positions at .

Project description
The successful candidate will develop and apply autonomous workflows which are a crucial part of accelerating the discovery of new materials for the green transition, e.g., more efficient, durable, and scalable catalysts for the electroreduction of CO2 into sustainable fuels and chemicals. A key focus will be on the seamless integration of computer simulations, machine learning-based optimization and orchestration, and experiments, where, e.g., a simulation can deploy an experimental validation, and an experiment can deploy a simulation to obtain fundamental insights to help guide the analysis. We will specifically target the development and integration of methods and techniques to enable the design and optimization of nanoparticle electrocatalysts directly for their intended operating conditions, i.e., their activity and selectivity as a function of the applied potential, elevated temperature or pressure, etc. The successful candidate will work closely with a postdoc working on the development of a decentralized Materials Acceleration Platform for the optimization and testing of CO2RR catalysts by performing autonomous experimentation using electrochemical characterization techniques such as mass spectrometry (EC-MS) under elevated temperatures or pressure.

The successful candidate will also work closely with another CAPeX PhD student, working on ML-accelerated density functional theory descriptions of temperature and pressure dependence of catalyst binding energies, and with colleagues at the SUNCAT Center for Interface Science and Catalysis at Stanford University. 

The successful candidate will have obtained excellent grades in his/her Bachelor and Master educations. A solid background in workflow, machine learning theory and software development is required. Moreover, knowledge of molecular and materials science through university level courses or project work is preferred. Furthermore, the candidate should be highly motivated and willing to work in a team. Good communication skills in both spoken and written English are a requirement.

You must 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.

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 DTU's rules for the PhD education . 

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 appointment terms 
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 employment is 3 years.

You can read more aboutcareer paths at DTU here .

The successful candidate is expected to spend a minimum of 6 months at Stanford University.

The employment is expected to start August 1st, 2023 or as soon as possible thereafter.

Further information
If you need further information concerning the position, please contact Professor Tejs Vegge at  

You can read more about the department at

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark . Furthermore, you have the option of joining our monthly free seminar “PhD relocation to Denmark and startup “Zoom” seminar ” for all questions regarding the practical matters of moving to Denmark and working as a PhD at DTU. 

Application procedure 
Your complete online application must be submitted no later than 15 June 2023 (Danish time)

When applying, you must indicate if you have also applied for other positions in the 2023 CAPeX PhD cohort call . When relevant, you are encouraged to do so, and please indicate which positions you have applied for.

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

  • A letter motivating the application (cover letter)
  • Curriculum vitae 
  • Grade transcripts and BSc/MSc diploma (in English) including official description of grading scale

You may apply prior to ob­tai­ning your master's degree but cannot begin before having received it.

Applications received after the deadline will not be considered.

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

DTU Energy
The Department of Energy Conversion and Storage is focused on education, research, and development within functional materials and their application in sustainable energy technologies. The Department 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. 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 mission to develop and create value using science and engineering to benefit society. That mission lives on today. DTU has 13,500 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.

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