PhD position in Computational Nano Catalysis for Hydrogen Carriers

Exciting Opportunity in Sustainable Energy Research: Join Us in Advancing Hydrogen Storage Technology!

Hydrogen is a critical energy carrier for future sustainable systems. One issue using hydrogen is, however, the transportation and storage. Current methods rely on liquid compressed hydrogen, which requires high pressures or low temperatures. This project will computationally explore catalyst materials for synthesizing different types of hydrogen storage molecules. Using advanced quantum mechanical calculations, you will develop multi-scale models to study reaction kinetics and improve catalyst performance. Funded by the Swedish Research Council, this research is hosted at the Division of Chemical Physics.

About us
The research at the division of Chemical Physics at Chalmers University of Technology focuses on developing sustainable energy systems through heterogeneous catalysis for alternative fuel production, emission control, energy storage, and fuel cells. Our interdisciplinary team bridges fundamental and applied science in a dynamic and international environment that values teamwork and scientific excellence. We combine theoretical and experimental approaches, with theoretical activities focusing on:


• Quantum mechanical calculations using density functional theory.
• Mean-field modeling and Monte Carlo simulations for reaction kinetics.
• Theoretical spectroscopy

By combining quantum mechanical calculations with kinetic modeling, our team bridges length and time scales, addressing complex challenges in energy research.

About the reserach project 
Energy-efficient catalytic synthesis of hydrogen carriers is essential for a sustainable society. In this project, you will develop and apply advanced computational techniques to explore nano-catalysts for hydrogen carrier synthesis. Our vision is to establish an adaptive multiscale platform where catalyst performance is computed from first principles.

Contract terms and what we offer


• The PhD-positions are fully funded from start
• As a PhD student at Chalmers, you are an employee and enjoy all employee benefits. Read more about working at Chalmers and our benefits for employees.
• The position is limited to four years, with the possibility to teach up to 20%, which extends the position to five years.
• A dynamic and inspiring working environment in the coastal city of Gothenburg.
• A starting salary of 34,550 SEK per month (valid from May 25, 2025).

Chalmers is dedicated to improving gender balance and actively works with equality projects, such as the GENIE Initiative for gender equality and excellence. We celebrate diversity and consider equality and inclusion as fundamental aspects of all our activities.

If Swedish is not your native language, Chalmers offers Swedish courses to help you settle in.

Discover more
Find more general information about doctoral studies at Chalmers here. 

Your role and responsibilities



• Perform first principles calculations within the Density Functional Theory.
• Develop adaptive kinetic Monte Carlo models for reaction kinetics.  
• Present research findings at seminars and conferences.
• Possibility to perform undergraduate teaching (up to 20%). 

Who we are looking for


Mandatory Requirements:


• A Master of Science degree in Physics, Chemistry, or Materials Science.
• A strong background in quantum mechanics, thermodynamics, and statistical mechanics.
• Documented experience in programming.
• A strong interest in atomistic modeling of surface reactions.
• Excellent communication skills in written and spoken English.

Preferred Qualifications:


• Experience with atomic-scale modeling.
• Expertise in modeling reaction kinetics.
• Proficiency in Python programming.

Application procedure
The application should be written in English be attached as PDF-files, as below. Maximum size for each file is 40 MB. Please note that the system does not support Zip files.


• CV: (Please name the document: CV, Family name)
• Personal letter
• Two references that we can contact
• Bachelor’s and, if available, master’s thesis together with the transcripts.
• Documents confirming your English proficiency: e.g. TOEFL/IELTS test results, a course/project report written in English (if your bachelor’s/master’s thesis is not in English).

Use the button at the foot of the page to reach the application form. 

Please note: The applicant is responsible for ensuring that the application is complete. Incomplete applications and applications sent by email will not be considered.

Application deadline:  March 16, 20225

For questions about the research project, please contact:
Henrik Grönbeck + ghj@chalmers.se + +46317722963

For questions about the recruitment process, please contact:
Karin Adolfsson + karinad@chalmers.se + +46317724047

We look forward to your application!

Chalmers University of Technology in Gothenburg conducts research and education in technology and natural sciences at a high international level. The university has 3100 employees and 10,000 students, and offers education in engineering, science, shipping and architecture. With scientific excellence as a basis, Chalmers promotes knowledge and technical solutions for a sustainable world. Through global commitment and entrepreneurship, we foster an innovative spirit, in close collaboration with wider society.
Chalmers was founded in 1829 and has the same motto today as it did then: Avancez – forward.