PhD: Atomistic Stabilization for Green Hydrogen SOECs

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

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