RIC Leoben

SCoRe A⁺

Hydrogen & Carbon

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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.

General Info

Candidate: Dipl.-Ing. Thomas Leiner

Chair: Chair of Physical Metallurgy and Metallic Materials

Start: 08/2021

End: 08/2024

Candidate profile: Materials scientist with simulation focus, working on molecular and atomistic hydrogen storage models.

Supervisors / Mentors

Priv.-Doz. Mgr. David Holec, PhD

Chair of Physical Metallurgy and Metallic Materials, Montanuniversitaet 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.