PhD: Atomistic Stabilization in Solid Oxide Electrolysis

DTU — Technical University of Denmark; Kongens Lyngby; On-site; DKK 360,000 - 480,000; Full time

Job summary

DTU Physics is seeking a highly motivated PhD student for the ATOMIZE project, a collaboration with Topsoe funded by DFF. The successful candidate will work within the Computational Catalysis group and be enrolled in a DTU degree programme.

You will apply density functional theory and machine-learning interatomic potentials to study SOEC electrode materials at the atomic scale, aiming to understand stability and how it can be improved. Strong communication in English is required.

Qualifications

• MSc in physics, chemistry, chemical engineering, materials science or related fields.
• Strong interest in atomistic modelling and machine learning for sustainable energy.
• Excellent written and spoken English, able to work independently and in cross-disciplinary teams.

Responsibilities

• Conduct atomistic simulations and DFT calculations on SOEC materials.
• Develop and apply ML interatomic potentials to model stability.
• Compare simulations with experimental data and collaborate with partners.

Skills

Atomistic modelling

DFT

Python programming

Machine learning

English communication

Team collaboration

Education

MSc in physics

MSc in chemistry

MSc in chemical engineering

MSc in materials science

Tools

GPAW

VASP

ASE

MACE

NequIP

Job description

DTU Physics is seeking a highly motivated PhD student for the ATOMIZE project, a collaboration with Topsoe funded by DFF. The successful candidate will work within the Computational Catalysis group and be enrolled in a DTU degree programme.

You will apply density functional theory and machine-learning interatomic potentials to study SOEC electrode materials at the atomic scale, aiming to understand stability and how it can be improved. Strong communication in English is required.