PhD position in Atomic Scale Modelling of Catalysts for Selective Electro-Oxidation - DTU Energy

Updated: 4 months ago

Do you want to contribute to a sustainable future based on electrochemical energy technologies? At the Department of Energy Conversion and Storage (DTU Energy) at the Technical University of Denmark our research is targeting exactly this, and we are looking for a new PhD student to join the Section for Atomic Scale Materials Modelling  at DTU Energy. 

The development of electrochemical synthesis routes for high-value chemicals would enable a sustainable chemical industry based on renewable electricity. A particularly promising class of reactions is the partial oxidation of organic compounds into high-value chemicals, where the electrode potential can be used to tune the oxidizing power of the reaction. This PhD position targets the development of models and methods to study catalysts for selective electro-oxidation reactions.

The position is one of the 9 PhD and 4 postdoc positions in the 2023 CAPeX PhD and Postdoc 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 CAPeX and the other 2023 cohort positions at . 

Responsibilities and qualifications
To allow the development of improved catalysts for selective oxidation, improved mechanistic insight is needed to understand how the catalyst material, the electrode potential, and the electrolyte affect product selectivity and energy efficiency in selective oxidation reactions. In this project, the successful candidate will develop and apply machine-learning models to accelerate atomic scale computational studies of electrochemical synthesis of high-value chemicals by selective oxidation. The successful candidate will work closely with colleagues at the SUNCAT Center for Interface Science and Catalysis at Stanford University, and other CAPeX postdocs and PhDs at DTU. 

Your primary tasks are to

  • Establish models to understand fundamental trends in the activity and selectivity for electro-oxidation.
  • Develop and apply computational methods for accelerated studies of selective oxidation at charged electrochemical interfaces.
  • Optimize predictive models based on experimental validation of promising catalysts by collaborators.

Qualified applicants must 

  • be innovative and able to work in cross-disciplinary teams 
  • have a background in chemistry, materials science, physics, computer science, data science, or a similar field
  • have good communication skills in English, both written and spoken
  • be able to work independently
  • take responsibility of the progress and quality of projects

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 . 

The assessment of the applicants will be made by Professor Juan Maria García Lastra, Associate Professor Heine Anton Hansen, and Assistant Professor Georg Kastlunger.

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. Starting date is August 1st 2023 (or according to mutual agreement). The position is a full-time position.

You can read more about career paths at DTU here .

Further information 
Further information may be obtained from Associate Professor Heine Anton Hansen,

You can read more about  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 . 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 1 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 online", 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 (DTU Energy) is focusing on functional materials and their application in sustainable energy technology. Our research areas include fuel cells, electrolysis, solar cells, electromechanical converters, 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 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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