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PhD scholarship in Atomic Scale Modelling of Sol ... (No replies)

Technical University of Denmark
2 years 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. Electrolyte ions can significantly affect activity and selectivity of electrochemical reactions in fuel cells and electrolysis cells. However, the origins of these effects are poorly understood, which hinders efficient engineering of catalyst-electrolyte interfaces.

Responsibilities and qualifications
The successful candidate will use atomic-scale simulation techniques like Density Functional Theory (DFT) to elucidate the fundamental impact of ions on electrochemical reactions such as the hydrogen evolution reaction and oxygen reduction reaction at catalyst-electrolyte interfaces. The DFT calculations will be combined with computational approaches such as machine learning and biased molecular dynamics simulations to calculate reaction barriers in the liquid and identify promising new electrolyte compositions for improved activity or selectivity of electrochemical reactions with applications within fuel or electrolysis cells. The project will be carried out in close collaboration with experimental groups at the Technical University of Munich (TUM), where you are expected to spend 6 months.

Your primary tasks are to

  • Develop and apply computational methods to study ions at solid-liquid interfaces
  • Develop and apply methods to study the impact of ions on reaction rates
  • Validate model predictions against experimental data


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.

Assessment
The assessment of the applicants will be made by Professor Juan Maria García Lastra and Associate Professor Heine Anton Hansen

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

You can read more about career paths at DTU here.

Application procedure
Your complete online application must be submitted no later than 30 November 2022 (Danish time).

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




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Ab initio (from electronic structure) calculation of complex processes in materials