Institute of Theoretical Chemistry: Selected Publications
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Publications in 2025
- Mengru Li, Axel Groß, and R. Jürgen Behm, Proximity Effects in Electronic Metal-Support Interactions: O-Vacancy Formation and CO adsorption on Ru/ZrO2 Model Catalysts, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2025-f9fdh
[ Preprint, ChemRxiv ] - Sebastian Baumgart, Mohsen Sotoudeh, Axel Groß, Data-driven site occupancy statistics in cubic Prussian Blue, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-42s4z
[ Preprint , SI, ChemRxiv ] - Tao Zhang, Mohsen Sotoudeh, Xiaohu Yao, Axel Groß, Marc Kamlah, 3d Chemo-Mechanical Modeling of Microstructure Evolution and Anisotropic Deformation in NaxV2(PO4)3 Cathode Particles for Sodium-Ion Batteries, subm., posted on SSRN, DOI 10.2139/ssrn.5087198
[ Preprint, SSRN ] - Mona E. Arnold, Robert Toews, Lars Schneider, Jonas Schmid, Miftahussurur Hamidi Putra, Michael Busch, Axel Groß, Felix Deschler, Andreas Köhn, and Alexander J. C. Kuehne, The Impact of Donor-Orientation on the Emission Properties of Chlorinated Trityl Radicals, subm., posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-2sjb8
[ Preprint, ChemRxiv ] - Katharina Helmbrecht and Axel Groß, Ca mobility in NASICON battery materials studied from first principles, submitted to the JPCC Francesc Illas and Gianfranco Pacchioni Festschrift, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-1fqq5
[ Preprint, ChemRxiv ] - Majid Rezaei and Axel Groß, Degradation of a water-in-salt electrolyte at graphite and Na metal electrodes from first principles, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-nbqqp
[ Preprint , ChemRxiv ] - Jameela Karol, Charles O. Ogolla, Manuel Dillenz, Mohsen Sotoudeh, Ellen Vollmer, Maider Zarrabeitia, Axel Groß, Benjamin Butz, Simon Fleischmann, Nanoconfinement geometry of pillared V2O5 determines electrochemical ion intercalation mechanism and diffusion pathway, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-x5ggt
[ Preprint , ChemRxiv ] - Mengru Li, Sung Sakong, Fabiola Dominguez-Flores, NaNa Ma, and Axel Groß, The role of surface stoichiometry in the activity of doped vanadia-based catalysts for the selective catalytic reduction, Top. Catal., accepted for publication, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-p965m
[ Preprint, ChemRxiv ] - Leonie Wildersinn, Daniel Stottmeister, Axel Groß, Fabian Jeschull, Andreas Hofmann, Decomposition of binary mixtures of DMC/EC, EMC/EC and DEC/EC on potassium surfaces; GC, XPS and calculation, ACS Appl. Mater. Interfaces 17, 10055–10072 (2025), DOI: 10.1021/acsami.4c17461
[ Preprint, ACS Appl. Mater. Interfaces online ] - R. Jürgen Behm and Axel Groß, The Chemistry of Bimetallic Surfaces - Evolution of an Atomic-scale Picture, Surf. Sci. 754. 122677 (2025), Open Access, DOI: 10.1016/j.susc.2024.122677, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-m1dzh
[ Paper, Surf. Sci. online, ChemRxiv ] - Soutam Panja, Yidong Miao, Johannes Döhn, Jaehoon Choi, Simon Fleischmann, Shivaraju Guddehalli Chandrappa, Thomas Diemant, Axel Groß, Guruprakash Karkera, Maximilian Fichtner, Synthesis, Structural Analysis, and Degradation Behaviour of Potassium Tin Chloride as Chloride-Ion Batteries Conversion Electrode Material , Adv. Funct. Mater. 35, 2413489 (2025) , Open Access, DOI:10.1002/adfm.202413489 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-wqvw0
[ Paper , Adv. Funct. Mater. online, ChemRxiv ] - Lukas Fridolin Pfeiffer, Manuel Dillenz, Nora Burgard, Premsyl Beran, Daniel Roscher, Maider Zarrabeitia, Paul Drews, Charles Hervoches, Daria Mikhailova, Ahmad Omar, Volodymyr Baran, Neelima Paul, Mohsen Sotoudeh, Michael Busch, Margret Wohlfahrt-Mehrens, Axel Groß, Stefano Passerini, Peter Axmann, From structure to electrochemistry: The Influence of Transition Metal Ordering on Na+/vacancy Orderings in P2-type NaxMO2 Cathode Materials for Sodium-Ion Batteries, J. Mater. Chem. A. 13. 540-560 (2025), Open Access, DOI: 10.1039/D4TA04786A
[ Paper, J. Mater. Chem. online]