PhD scholarship in Atomistic Stabilization in Solid Oxide Electrolysis Cells - DTU Physics

Danmarks Tekniske Universitet; Denmark; On-site; DKK 280,000 - 360,000; Full time

Job summary

DTU Physics in Denmark invites applications for a PhD student position on the ATOMIZE project, exploring atomistic stabilization in solid oxide electrolysis cells. You will use DFT and ML interatomic potentials to study electrode materials and their stability, coordinating with experimental data and collaborators in a highly interdisciplinary setting.

The successful candidate will join the Computational Catalysis group under Associate Professor Alexander Bagger, with access to the CatTheory

Qualifications

• MSc in physics, chemistry, chemical engineering, materials science or related areas.
• Strong interest in atomistic modelling and machine learning for sustainable energy solutions.
• Good communication skills in English, written and spoken.
• Able to work independently and in cross-disciplinary teams with international collaborators.

Responsibilities

• Perform DFT and atomistic simulations for SOEC electrode materials.
• Develop and validate ML interatomic potentials for catalytic materials.
• Collaborate with experimental groups to compare simulations with data.
• Communicate results in written and oral form and contribute to publications.

Skills

Atomistic simulations

Density functional theory

Python programming

Machine learning potentials

Interdisciplinary collaboration

Education

MSc in physics or chemistry or chemical engineering or materials science

Tools

GPAW

VASP

ASE

Niflheim supercomputer

Job description

Are you passionate about using atomistic simulations and machine learning to accelerate the green transition? Do you want to understand, atom by atom, why electrolysers degrade, and design materials that make them last longer? Do you have a background in computational chemistry, physics, materials science or chemical engineering?

Then this PhD opportunity at the Technical University of Denmark (DTU) might be the perfect fit for you. We are seeking a highly motivated PhD student for the project ATOMIZE: Atomistic Stabilization in Solid Oxide Electrolysis Cells, a collaboration between DTU Physics and Topsoe, funded by the Independent Research Fund Denmark (DFF).

Solid Oxide Electrolysis Cells (SOEC) are among the most efficient technologies for producing green hydrogen, but their long-term stability remains a key challenge for large-scale deployment. In this PhD project, you will use density functional theory and state-of-the-art machine-learning interatomic potentials to study SOEC electrode materials at the atomic scale and at length scales that were previously out of reach. The aim is to understand what governs electrode stability and how it can be improved. You will validate your simulations against advanced experimental characterization data.

In practice, you will be hired at DTU Physics and join the Computational Catalysis group led by Associate Professor Alexander Bagger. The group has a long-term goal to develop predictive models and schemes for new reactions and materials in close connection with experiments. The group is part of the Catalysis Theory Center (CatTheory), which provides a strong infrastructure and computational facilities, including the Niflheim supercomputer with GPU nodes at DTU Physics.

Responsibilities and qualifications

The successful candidate must have an MSc in physics, chemistry, chemical engineering, materials science or related areas, as well as a strong interest in atomistic modelling and machine learning for sustainable energy solutions. The candidate must display good communication skills in English, both written and spoken, be innovative and able to work both independently and in cross-disciplinary teams, as well as with international academic collaborators and industrial partners.

• Experience with atomistic simulations & density functional theory (e.g. GPAW, VASP, ASE)
• Python programming skills
• Preferably, experience with machine-learning interatomic potentials (e.g. MACE, NequIP, or similar)
• Preferably, knowledge of solid oxide cells, oxide materials, electrochemistry or catalysis
• Preferably, experience with high-performance computing and Linux environments

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

You will be assessed against the responsibilities and qualifications stated above and the following general criteria:

• Atomistic modelling and DFT experience
• Python programming experience
• Machine learning experience
• Knowledge of materials science, electrochemistry or catalysis
• Communication skills

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. Please see DTU's salary structure for scientific staff: www.inside.dtu.dk/en/human-resources/during-employment/salary/salary-structures.

The period of employment is 3 years. The starting date is from 1 February 2027 or according to mutual agreement.

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.

Further information

Further information may be obtained from Associate Professor Alexander Bagger ([email protected]).

You can read more about DTU Physics at https://physics.dtu.dk/.

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.

All interested candidates irrespective of age, gender, disability, race, religion or ethnic background are encouraged to apply. As DTU works with research in critical technology, which is subject to special rules for security and export control, open-source background checks may be conducted on qualified candidates for the position.

DTU - For the benefit of society since 1829

DTU is one of Europe's leading elite technical universities. Through research and education at an international top level, we create solutions to the major societal challenges of our time and help secure Europe's global leadership in sustainable technological development. Since Hans Christian Ørsted founded DTU almost 200 years ago, our mission has remained the same: We develop and create value through the natural and technical sciences for the benefit of society. DTU has 13,800 students, 1,600 PhD students, and 6,500 employees. We work in an international environment and have an inclusive, stimulating, and informal work culture. DTU has campuses in all parts of Denmark and in Greenland and collaborates with the best universities around the world.

Location

Kgs. Lyngby, Denmark