General Info
Candidate: Dipl.-Ing. Thomas Leiner
Chair: Chair of Physical Metallurgy
Start: 08/2021
End: 08/2024
Candidate profile: Materials scientist with simulation focus, working on molecular and atomistic hydrogen storage models.
Back to Research
SCoRe A⁺ Research Detail
Interplay between Carbon Structures and their Surface Functionalisation for Improved Hydrogen Storage Capacity
Atomistic modelling of geometry and functional groups to optimise storage in nanoporous carbon.
Supervisors / Mentors
Priv.-Doz. Mgr. David Holec, PhD
Chair of Physical Metallurgy, Montanuniversität Leoben
Assoc. Prof. Dipl.-Ing. Dr. Peter Puschnig
University of Graz
🎯Targets
- Combine quantum and atomistic model tools.
- Analyze effects of metals and functional groups on carbon.
- Determine geometry for maximum storage capacity.
🏁Milestones
- Functional-group selection by simulation established.
- Optimal geometry knowledge base for storage capacity available.
🧩Work Packages
- Structural molecular mechanics model development.
- Simulation with different functional groups.
- Geometry-effect studies for nanoporous carbon.
Context H₂-C
- Builds scientific basis for strategic experimental carbon functionalisation design.