Paul Jerabek
Group Leader Computational Materials Design · Deputy Head of Department of Materials Design
Institute of Hydrogen Technology, Department of Materials Design · Helmholtz-Zentrum Hereon · Geesthacht
I develop multiscale simulation approaches for hydrogen storage materials. My group links density functional theory, CALPHAD thermodynamics and molecular dynamics to describe TiFe-based metal hydrides — from the electronic structure of an interstitial hydrogen site up to the phase behaviour of a full storage tank — always in close dialogue with experiment.
Before joining Hereon I worked on relativistic quantum chemistry with Peter Schwerdtfeger in Auckland and on chemical bonding theory with Gernot Frenking in Marburg. I co-lead the German–New Zealand Green Hydrogen Centre He Honoka Hauwai and serve as deputy head of the Department of Materials Design at the Institute of Hydrogen Technology.
Research
Three threads, one method: describe the material before it is made.
Metal hydride design
TiFe-based alloys from first principles — substitution, interfaces and the thermodynamics of the hydrogenation plateau.
Multiscale workflows
DFT, CALPHAD, molecular dynamics and phase-field bound into reproducible, FAIR-documented simulation pipelines.
Relativistic chemistry
Bonding and phase behaviour of heavy and superheavy elements, from gold(II) to oganesson.
News
New paper in Adv. Energy Sustain. Res.: Evaluation of the synergetic effects of Ni and Cr in TiFe(1-x-y)Cr_xNi_y for enhanced hydriding thermodynamics →
New paper in Mol. Phys.: Relativistic effects are crucial for uraniumphosphorus bonding - a DFT study of cyclopentadienyluranium-phosphine complexes →
New paper in ACS Appl. Energy Mater.: Role of Elemental Substitution on Hydrogen Incorporation in Characteristic Ti-Fe-Based Oxides →
New paper in Interdiscip. Mater.: Leveraging atomic disorder to modulate hydrogen storage thermodynamics in compositionally complex intermetallics →
Selected publications
Evaluation of the synergetic effects of Ni and Cr in TiFe(1-x-y)Cr_xNi_y for enhanced hydriding thermodynamicsopen access
E. Pericoli, V. Ferretti, E. Alvares, P. Jerabek, C. Pistidda, L. Pasquini
Adv. Energy Sustain. Res., 7, e70243 (2026) · doi:10.1002/aesr.70243 ·
@article{Pericoli2026e,
author = {E. Pericoli and V. Ferretti and E. Alvares and P. Jerabek and C. Pistidda and L. Pasquini},
title = {{Evaluation of the synergetic effects of Ni and Cr in TiFe(1-x-y)Cr_xNi_y for enhanced hydriding thermodynamics}},
journal = {Adv. Energy Sustain. Res.},
year = {2026},
volume = {7},
pages = {e70243},
doi = {10.1002/aesr.70243},
}Relativistic effects are crucial for uraniumphosphorus bonding - a DFT study of cyclopentadienyluranium-phosphine complexesopen access
J.-E. Ahrens, P. Jerabek, L. Vondung
Mol. Phys., e2611400 (2026) · doi:10.1080/00268976.2025.2611400 ·
@article{Ahrens2026a,
author = {J.-E. Ahrens and P. Jerabek and L. Vondung},
title = {{Relativistic effects are crucial for uraniumphosphorus bonding - a DFT study of cyclopentadienyluranium-phosphine complexes}},
journal = {Mol. Phys.},
year = {2026},
pages = {e2611400},
doi = {10.1080/00268976.2025.2611400},
}Role of Elemental Substitution on Hydrogen Incorporation in Characteristic Ti-Fe-Based Oxides
A. J. E. Rowberg, S. Kang, K. Sellschopp, P. Jerabek, T. W. Heo, B. C. Wood
ACS Appl. Energy Mater., 9, 1242–1253 (2026) · doi:10.1021/acsaem.5c03738 ·
@article{Rowberg2026c,
author = {A. J. E. Rowberg and S. Kang and K. Sellschopp and P. Jerabek and T. W. Heo and B. C. Wood},
title = {{Role of Elemental Substitution on Hydrogen Incorporation in Characteristic Ti-Fe-Based Oxides}},
journal = {ACS Appl. Energy Mater.},
year = {2026},
volume = {9},
pages = {1242–1253},
doi = {10.1021/acsaem.5c03738},
}Leveraging atomic disorder to modulate hydrogen storage thermodynamics in compositionally complex intermetallicsopen access
Y. Shang, A. Santhosh, P. Jerabek, T. Klassen, C. Pistidda
Interdiscip. Mater., 1-13 (2026) · doi:10.1002/idm2.70030 ·
@article{Shang2026b,
author = {Y. Shang and A. Santhosh and P. Jerabek and T. Klassen and C. Pistidda},
title = {{Leveraging atomic disorder to modulate hydrogen storage thermodynamics in compositionally complex intermetallics}},
journal = {Interdiscip. Mater.},
year = {2026},
volume = {0},
pages = {1-13},
doi = {10.1002/idm2.70030},
}Current projects
HydridVault
A portable metal hydride demonstrator tank for safe, low-pressure hydrogen storage.
GreenH2Metals
Sustainable, circular metal alloys for the efficient and safe storage of hydrogen in stationary applications.
1.5 M€
He Honoka Hauwai
Bilateral German-New Zealand research centre for green hydrogen, jointly run by Hereon and the University of Otago.
760 k€