Collaborative Research Center 1333
Molecular Heterogeneous Catalysis in Confined Geometries
A hierarchical modelling framework to simulate diffusion-reaction processes in mesoporous confinement
A multiscale approach linking simulation data obtained in model pores at atomistic resolution with realistic geometrical models of mesopore space based on physical reconstruction is developed with the aim to deconvolute, understand, predict and utilize confinement effects in molecular heterogeneous catalysis. Close feedback to continuous flow experiments and advanced diffraction analysis will provide an unprecedented high-resolution picture of the confined reaction space on the one hand and numerical models, capable to describe macroscopic behavior, on the other.
M. Högler, T. Kobayashi, H. Kraus, B. Atwi, M. R. Buchmeiser, M. Fyta and N. Hansen Chem. Eur. J. 2025, 31, e202403237.
H.-H. Nguyen, M. Högler, N. Schnabel, N. Hansen, T. Sottmann and D. P. Estes ACS Catal. 2024, 14, 11252–11261.
L. Grunenberg, Ch. Keßler, T. Wei Teh, R. Schuldt, F. Heck, J. Kästner, J. Groß, N. Hansen and B. V. Lotsch ACS Nano 2024, 18, 25, 16091–16100.
H. Kraus, M. Högler and N. Hansen J. Phys. Chem. C 2023, 127, 29, 14374–14388.
C. Kessler, R. Schuldt, S. Emmerling, B. Lotsch, J. Kästner, J. Groß and N. Hansen
Microporous Mesoporous Mater. 2022, 336, 111796.
H. Kraus and N. Hansen
Adsorption 2022, 28, 125–136.
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.
C. Kessler, J. Eller, J. Groß and N. Hansen Microporous Mesoporous Mater. 2021, 111263.
H. Kraus, J. Rybka, A. Höltzel, N. Trebel, U. Tallarek and N. Hansen Mol. Simul. 2021, 47, 306-316.
T. Kobayashi, H. Kraus, N. Hansen and M. Fyta ChemCatChem 2021, 13, 739– 746.
F. Ziegler, J. Teske, I. Elser, M. Dyballa, W. Frey, H. Kraus, N. Hansen, J. Rybka, U. Tallarek and M.R. Buchmeiser J. Am. Chem. Soc. 2019, 141, 19014-19022.
N. Schädel, J. Gebhardt, M. Löffler, D. Garnier, N. Hansen and S. Laschat J. Phys. Org. Chem. 2019, 32, e3936.
