Collaborative Research Center 1333
Molecular Heterogeneous Catalysis
in Confined Geometries
Holistic modelling of confined elementary catalytic steps in ordered mesoporous (metallo)-silicates using ab initio-based machine-learning interatomic potentials
We propose developing machine-learning interatomic potentials (MLIPs) based on density functional theory to efficiently yet accurately simulate catalytic steps under confinement. We build on the expertise gained during the second funding period, in which we mastered the synthesis and characterization of ordered mesoporous (metallo)-silicates both experimentally and through simulation. The planned simulations will facilitate a detailed, mechanistic understanding of confined catalysis at the atomic scale, including the interaction of the catalyst with the pore wall.
Research focus in the first funding period (2018-2022): Controlled synthesis of mesoporous silica materials
Former PIs: Prof. Dr. Frank Gießelmann, Prof. Dr. Yvonne Traa
Research focus in the second funding period (2022-2026):Mesoporous metallo-silicates with defined electronic and geometric properties: A combined experiment-theory approach
Former PIs: Dr. Johanna Bruckner
Production of tailor-made ordered mesoporous metallo-silicates (OM2S) for optimized catalytic applications, as well as creation of a profound understanding of their electronic structure and resulting properties.
L. Rautenbach, M. Nandeshwar, E. Goldstein, M. Högler, M. Häußler, A. Allgaier, A. Bauer, D. Hornung, A. Beck, C. Franke, J. Osterbrink, J. R. Bruckner, J. Kästner, J. van Slageren, J. Pleiss, N. Hansen, M. R. Buchmeiser and R. Peters
ACS Catal 2026, 16, 11, 10371–10384.
X. Tan, B. Atwi, H. B. Duc, M. R. Buchmeiser, F. Giesselmann
Materials 2026, 19, 10, 1923.
K. Meng, K. Wang, S. Eich, P. Nacke, J. R. Bruckner, P. Stender, F. Giesselmann and G. Schmitz,
J. Mol. Liq. 2026, 448, 129358.
Y.Ikeda, A. Forslund, P. Kumar, Y. Ou, J. H. Jung, A. Köhn, B. Grabowski
J. Chem. Theory Comput. 2026, 22, 6, 2739–2756.
S. Bhattacharya, M. Högler, J. R. Bruckner, B. Atwi, N. Hansen, F. R. Fischer, M. R. Buchmeiser
Catal. Sci. Technol. 2026, 16, 2170-2184.
P. Kumar, F. Körmann, K. Edalati, B. Grabowski and Y. Ikeda
Acta Materialia 2026, 308, 122048.
S. Itzigehl, T. Ott, A.-K. Ströhle, H.-H. Nguyen, R. Talei, N. Ay, M.W. Terban, M. Dyballa, G. Schmitz, D. P. Estes and J. R. Bruckner
Micropor. Mesopor. Mater. 2025, 402, 113991.
A. Forslund, J. H. Jung, Y. Ikeda and B. Grabowski
npj Comput Mater 2026, 12, 14.
J. H. Jung, T. Schächtel, Y. Ou, S. Itzigehl, M. Högler, N. Hansen, J. R. Bruckner and B. Grabowski
arXiv 2025 2512.02309.
B. Atwi, D. Wang, J. R. Bruckner, W. Frey and M. Buchmeiser
Catal. Sci. Technol., 2025, 15, 7059-7066.
P. Kumar, F. Körmann, B.Grabowski and Y. Ikeda
Acta Materialia 2025, 297, 121319.
J. Zhang, X. Xu, F. Körmann, W. Yin, X. Zhang , Ch. Gadelmeier , U. Glatzel, B. Grabowski, R. Li, G. Liu, B. Wang, G. Wilde and S. V. Divinski
Acta Materialia 2025, 297, 121283.
P. Probst, M. Lindemann, J. R. Bruckner, B. Atwi, D. Wang, F. R. Fischer, M. Högler, M. Bauer, N. Hansen, M. Dyballa and M. R. Buchmeiser
J. Am. Chem. Soc. 2025, 147, 8741–8750.
M. Marshall, Z. Dilruba, A.-K. Beurer, K. Bieck, S. Emmerling, F. Markus, Ch. Vogler, F. Ziegler, M. Fuhrer, S. S. Y. Liu, S. R.Kousik, W. Frey, Y. Traa, J. R. Bruckner, B. Plietker, M. R. Buchmeiser, S. Ludwigs, S. Naumann, P. Atanasova, B. V. Lotsch, A. Zens and S. Laschat
Eur. J. Org. Chem. 2024, 27, e202400283.
F. Ziegler, J. R. Bruckner, M. Nowakowski, M. Bauer, P. Probst, B. Atwi, M. R. Buchmeiser
ChemCatChem, 2023,15 (21), e202300871.
K. Gubaev, V. Zaverkin, P. Srinivasan, A. I. Duff, J. Kästner and B. Grabowski
npj Comput Mater 2023, 9, 129.
M. Kirchhof, K. Gugeler, A.-K. Beurer, F. R. Fischer, D. Batman, S. M. Bauch, S. Kolin, E. Nicholas, R. Schoch, Ch. Vogler, S. R. Kousik, A. Zens, B. Plietker, P. Atanasova, S. Naumann, M. Bauer, J. R. Bruckner, Y. Traa, J. Kästner and Sabine Laschat
Catal. Sci. Technol., 2023, 13, 3709-3724.
A.-K. Beurer, S. Dieterich, H. Solodenko, E. Kaya, N. Merdanoǧlu, G. Schmitz, Y. Traa and J. R. Bruckner
Microporous Mesoporous Mater. 2023, 354, 112508.
The publication can be downloaded free of charge and without registration until May 11, 2023 via the following link: https://authors.elsevier.com/a/1gnb54xQ964rdP
C. Rieg, M. Kirchhof, K. Gugeler, A. Beurer, L. Stein, K. Dirnberger, W. Frey, J. Bruckner, Y. Traa, J. Kästner, S. Ludwigs, S. Laschat and M. Dyballa
Catal. Sci. Technol., 2023,13, 410-425.
Ch. Vogler, S. Naumann and J. R. Bruckner
Mol. Syst. Des. Eng., 2022, 7, 1318-1326.
A.-K. Beurer, J. R. Bruckner and Y. Traa
ChemistryOpen 2021, 10, 1123 – 1128.
F. Ziegler, H. Kraus, M. J. Benedikter, D. Wang, J. R. Bruckner, M. Nowakowski, K. Weißer, H. Solodenko, G. Schmitz, M. Bauer, N. Hansen and M. R. Buchmeiser
ACS Catal. 2021, 11, 11570-11578.
Z. Li, M. Benz, C. Rieg, D. Dittmann, A.-K. Beurer, D. Häussermann, B. Arstad and M. Dyballa
Mater. Chem. Front. 2021, 5, 4254-4271.
J. R. Bruckner, J. Bauhof, J. Gebhardt, A.-K. Beurer, Y. Traa and F. Giesselmann
J. Phys. Chem. B 2021, 125, 3197–3207.
A.-K. Beurer, M. Kirchhof, J. Bruckner, W. Frey, A. Baro, M. Dyballa, F. Gießelmann, S. Laschat and Y. Traa
ChemCatChem 2021, 13, 2407 – 2419.
Z. Li, C. Rieg, A. K. Beurer, M. Benz, J. Bender, Ch. Schneck, Y. Traa, M. Dyballa and M. Hunger
Adsorption 2021, 27, 49–68.
F. Markus, J. R. Bruckner and S. Naumann
Macromol. Chem. Phys.2020, 221, 1900437.
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