PhD: Atomistic Stabilization for Solid Oxide Electrolysis

DTU Fysik (Kgs. Lyngby); Lyngby-Taarbæk Kommune; On-site; DKK 320,000 - 360,000; Full time

Job summary

DTU Physics invites applications for a PhD position on the ATOMIZE project, exploring atomistic stabilization in solid oxide electrolysis cells using DFT and ML interatomic potentials. You will work closely with the CatTheory group and Topsoe to develop predictive models for durable electrode materials.

The successful candidate will have MSc degrees in physics, chemistry, or materials-related fields, strong modelling and ML interest, and good English communication.

Qualifications

• MSc in physics, chemistry, chemical engineering, materials science or related field.
• Strong interest in atomistic modelling and ML for sustainable energy.
• Good English communication, written and spoken.
• Ability to work independently and in cross-disciplinary teams.
• Experience with atomistic simulations & DFT (GPAW, VASP, ASE).

Responsibilities

• Study SOEC electrode materials with DFT and ML interatomic potentials.
• Validate simulations against experimental characterization data.
• Join the Computational Catalysis group and DTU Physics.
• Collaborate with international academic partners and industry.
• Assist in publication and PhD training activities.

Skills

Atomistic simulations

Density functional theory

Python programming

Machine learning

Communication skills

Education

MSc in physics/chemistry/engineering/materials science

Tools

GPAW

VASP

ASE

Job description

DTU Physics invites applications for a PhD position on the ATOMIZE project, exploring atomistic stabilization in solid oxide electrolysis cells using DFT and ML interatomic potentials. You will work closely with the CatTheory group and Topsoe to develop predictive models for durable electrode materials.

The successful candidate will have MSc degrees in physics, chemistry, or materials-related fields, strong modelling and ML interest, and good English communication.