Institute of Theoretical Chemistry

Institute of Theoretical Chemistry: Selected Publications

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Gallery of cover images and graphics

Publications in 2024

  1. 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 ]
  2. 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, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-p965m
    [ Preprint, ChemRxiv ]
  3. 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 ]
  4. R. Jürgen Behm and Axel Groß, The Chemistry of Bimetallic Surfaces - Evolution of an Atomic-scale Picture, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-m1dzh
    [ Preprint, ChemRxiv ]
  5. 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 ]
  6. 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., Advance Article, Open Access, DOI: 10.1039/D4TA04786A
    [ Paper , J. Mater. Chem. online]
  7. 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. 202413489 (2024) , Open Access, DOI:10.1002/adfm.202413489 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-wqvw0
    [ Paper , Adv. Funct. Mater. online,  ChemRxiv ]
  8. Clarissa Glaser, Manuel Dillenz, Kanchan Sarkar, Mohsen Sotoudeh, Zhixuan Wei, Sylvio Indris, Ruben Maile, Marcus Rohnke, Klaus Müller-Buschbaum, Axel Groß  Jürgen Janek , MgB2Se4 Spinels (B = Sc, Y, Er, Tm) as Potential Mg-Ion Solid Electrolytes – Partial Ionic Conductivity and the Ion Migration Barrier,  Adv. Energy Mater. 202402269 (2024), Open access, DOI: 10.1002aenm.202402269 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-gb6gv
    [ Paper , Adv. Energy Mater. online,  SI, ChemRxiv ]
  9. Kie Hankins, Miftahussurur Hamidi Putra, Janika Wagner-Henke, Axel Groß, and Ulrike Krewer, Insights on SEI Growth and Properties in Na-Ion Batteries via Physically Driven Kinetic Monte Carlo Model, Adv. Energy Mater., 202401153 (2024), Open access, DOI: 10.1002aenm.202401153
    [ Paper, Adv. Energy Mater. online ]
  10. Birgit Esser, Helmut Ehrenberg, Maximilian Fichtner, Axel Groß  Jürgen Janek , Post-Lithium Storage - Shaping the future, Guest Editorial, Adv.Energy Material 202402824 (2024), Open access, DOI: 10.1002/aenm.202402830
    [ Paper, Adv. Energy Mater. online ]
  11. Jonas Lindner, Ulrich Ross, Tobias Meyer, Sung Sakong, Axel Groß, Michael Seibt and Christian Jooß,  Atomic-scale model of the platinum (111)-water interface revealed by angstrom resolution off-axis phase shifting holography, BIO Web. Conf. 129, 26018 (2014), Open Access, DOI: 10.1051/bioconf/202412926018
    [ Paper , BIO Web. Conf. online]
  12. Weihao Li, Johannes Döhn, Jinyu Chen, Manuel Dillenz, Mohsen Sotoudeh, David M. Pickup, Shunrui Luo, Ryan Parmenter, Jordi Arbiol, Maria Alfredsson, Alan V. Chadwick, Axel Groß, Maider Zarrabeitia, and Alexey Y. Ganin, Reversible K-Ion Intercalation in CrSe2 Cathodes for Potassium-Ion Batteries: Combined Operando PXRD and DFT studies Ion, J. Mater. Chem. A 12, 31276-31283 (2024), Open Access, DOI: 10.1039/D4TA05114A
    [ Paper , J. Mater. Chem. online]
    [Press coverage The Engineer]
  13. Yuanshen Wang, Katharina Helmbrecht, Weihao Li, Manuel Dillenz, Yejun Wang, Axel Groß, and Alexey Y. Ganin, Overcoming Ion Trapping in Chevrel Phase Compounds via Tailored Anion Substitution: An Integrated Study of Theory, Synthesis, and In-Operando Techniques for Reversible Aqueous Zn-Ion Batteries, ACS Appl. Mater. Interfaces 16, 50671–50678 (2024) , Open Access, DOI: 10.1021/acsami.4c09145
    [ Paper , ACS Appl. Mater. Interfaces online]
  14. Dasari Bosubabu, Mohsen Sotoudeh,  Liping Wang , Zhenyou Li,  Thomas Diemant, Guruprakash Karkera,  EbrahimAbouzari-Lotf, Axel Groß, Maximilian Fichtner, and Zhirong Zhao‐Karger, Reactivation of dissolved polysulfides with nitrogen doped graphene decorated carbon cloth as an effective interlayer for magnesium-sulfur battery, J. Energy Storage 99, 113389 (2024), Open Access. DOI: 10.1016/j.est.2024.113389
    [ Paper , J. Energy Storage online ]
  15. Sung Sakong, Axel Groß, and R. Jürgen Behm, Surface, Interface, Compression and Formation Energies of Bimetallic Ag/Pt(111) and Ag/Pd(111) Surfaces from First Principles, J. Phys. Chem. C 128, 13558–13567 (2024), Open Access, DOI:  10.1021/acs.jpcc.4c02619, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-l32rb
    [ Paper , JPCC online ,  ChemRxiv ]
  16. Fabiola Domínguez-Flores, Toni Kiljunen, Axel Groß, Sung Sakong, and Marko M. Melander, Metal–Water Interface Formation: Thermodynamics from Ab-Initio Molecular Dynamics Simulations, J. Chem. Phys. 161, 044705 (2024), DOI: 10.1063/5.0220576, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-l32rb
    [ Preprint , SI, JCP online, ChemRxiv ]
  17. Amr Elgendy, Athanasios Papaderakis, Andinet Ejigu, Katharina Helmbrecht, Ben Spencer, Axel Gross, Alex Walton, Davind Lewis, Robert Dryfe, Nanosized Chevrel Phases for Dendrite-Free Zinc-Ion Based Energy Storage: Unraveling the Phase Transformations, Nanoscale 16, 13597-13612 (2024) , Open Access, DOI:  10.1039/D4NR01238K
    [ Paper , Nanoscale online ]
  18. Luis Mancera, Axel Groß, and R. Jürgen Behm, Stability, Electronic Properties and CO Adsorption Properties of Bimetallic PtAg/Pt(111) Surfaces , Phys. Chem. Chem. Phys. 26, 18435-18448 (2024), Open Access, DOI: 10.1039/D4CP01640H , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-b0jns
    [ Paper , PCCP online , ChemRxiv ] 
  19. Hannah Illner, Sung Sakong, Axel Groß, und Joost Wintterlin, Solution of the Structure of the High-Coverage CO Layer on the Ru(0001) Surface - a Combined Study by Density Functional Theory and Scanning Tunneling Microscopy, J. Chem. Phys. 161, 014703 (2024),  DOI: 10.1063/5.0215872
    [ Preprint , J. Chem. Phys. online ]
  20. Majid Rezaei, Sung Sakong, and Axel Groß, Sodium triflate water-in-salt electrolytes in advanced battery applications: A first-principles based molecular dynamics study, ACS Appl. Mater. Interfaces 16, 32169–32188 (2024), Open Access, DOI: 10.1021/acsami.4c01449, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-gk620
    [ Paper, ACS Appl. Mater. Interfaces online , ChemRxiv ]
  21. Simon Daubner, Manuel Dillenz, Lukas Pfeiffer, Cornelius Gauckler, Maxim Rosin, Nora Burgard, Jan Martin, Peter Axmann, Mohsen Sotoudeh, Axel Groß, Daniel Schneider, Britta Nestler,  Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results, npj Comput. Mater. 10, 75 (2024), Open Access, DOI: 10.1038/s41524-024-01258-x , posted on ResearchSquare, DOI: 10.21203/rs.3.rs-3125461/v1
    [ Paper , npj Comput. Mater. online , ResearchSquare ]
  22. Florian Keller, Johannes Döhn, Axel Groß, Michael Busch, Exploring the mechanism of the electrochemical polymerization of CO2 to hard carbon over CeO2(110), J. Phys. Chem. C 128, 6280–6293 (2024), DOI: 10.1016/j.coelec.2024.101494,  Open Access,  DOI: 10.1021/acs.jpcc.3c08356
    [ Paper ,  JPCC online  ]
  23. Mohsen Sotoudeh and Axel Groß, Computational screening and descriptors for the Ion mobility in energy storage materials, Curr. Opin. Electrochem. 46, 101494 (2024), Open Access, DOI: 10.1016/j.coelec.2024.101494, posted on ChemRxiv, DOI:  10.26434/chemrxiv-2024-54f63 
    [ Paper , Curr. Opin. Electrochem. online , ChemRxiv ]
  24. Y.P. Budiman, M.H. Putra, M.R. Ramadhan, R. Hannifah, C. Luz, I.Z. Ghafara, R. Rustaman, E.E. Ernawati, T. Mayanti, A. Groß, U. Radius, T.B. Marder, Pd-Catalyzed Oxidative C-H Arylation of (Poly)fluoroarenes with Aryl Pinacol Boronates and Experimental and Theoretical Studies of its Reaction Mechanism, Chem. Asian J. 19, e202400094 (2024) , DOI: 10.1002/asia.202400094
    [ Preprint, Supporting Information,  Chem. Asian J. online ]
  25. Jafar Azizi, Axel Groß, Holger Euchner, Computational investigation of carbon based anode materials for Li and post Li-ion batteries, ChemSusChem 17, e202301493 (2024), Open Access, DOI: 10.1002/cssc.202301493
    [ Paper , ChemSusChem online ]
  26. Johannes Döhn and Axel Groß, Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material, Adv. Energy Sustainability Res. 5, 2300204 (2024), Open Access, DOI: 10.1002/aesr.202300204, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-vj973
    [ Paper, Adv. Energy Sustainability Res. online ,  Supporting Information,  ChemRxiv ]
  27. Daniel Stottmeister, Leonie Wildersinn, Julia Maibach, Andreas Hofmann, Fabian Jeschull, and Axel Groß, Unraveling propylene oxide formation in alkali metal batteries, ChemSusChem 17, e202300995 (2024), Open Access, DOI: 10.1002/cssc.202300995 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-6tsq4
    [ Paper , ChemSusChem online , ChemRxiv ]
  28. Mohsen Sotoudeh, Sebastian Baumgart, Manuel Dillenz, Johannes Döhn, Katrin Forster-Tonigold, Katharina Helmbrecht, Daniel Stottmeister, and Axel Groß, Ion mobility in crystalline battery materials, Adv. Energy Mater. 14, 2302550 (2024), Open Access, DOI: 10.1002/aenm.202302550 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-2bb18
    [ Paper , Adv. Energy Mater. online, Cover, Cover Picture, ChemRxiv ]
  29. D. Schäfer, K. Hankins, M. Allion, U. Krewer, F. Karcher, L. Derr, R. Schuster, J. Maibach, . Mück, D. Kramer, R. Mönig, F. Jeschull, S. Daboss, T. Philipp, G. Neusser, J. Romer, K. Palanisamy, C. Kranz, F. Buchner, R.J. Behm, A. Ahmadian, C. Kübel, I. Mohammad, A. Samoson, R. Witter, B. Smarsly, M. Rohnke, Multiscale Investigation of Sodium-Ion Battery Anodes: Analytical Techniques and Applications, Adv. Energy Mater. 14, 2302550 (2024), Open Access, DOI: 10.1002/aenm.202302830
    [ Paper , Adv. Energy Mater. online  ]
  30. Ananyo Roy, Mohsen Sotoudeh , Sirshendu Dinda , Yushu Tang , Christian Kübel , Axel Groß, Zhirong Zhao-Karger, Maximilian Fichtner, Zhenyou Li, Improving Rechargeable Magnesium Batteries through Dual Cation Co-Intercalation Strategy, Nat. Comm. 15, 492 (2024), Open Access, DOI: 10.1038/s41467-023-44495-2
    [ Paper, Supporting Information, Nat. Comm. online ]
  31. Kanchan Sarkar, Darius Hübner, Daniel Stottmeister, and Axel Groß, Unraveling the Intricacies of Surface Salt Formation on Mg(0001): Implications for Chloride-Ion Batteries, Phys. Rev. Mater. 8, 015401 (2024), DOI: 10.1103/PhysRevMaterials.8.015401,  posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-hs8t9
    [ Preprint , Phys. Rev. Mater. online,  ChemRxiv ]
  32. Niklas Herrmann, Holger Euchner, Axel Groß, and Birger Horstmann, The cycling mechanism of manganese-oxide cathodes in zinc batteries: A theory-based approach,  Adv. Energy Mater. 14, 2302553 (2024), Open Access, DOI: 10.1002/aenm.202302553, posted on arXiv, DOI:  10.48550/arXiv.2308.03352
    [ Paper,  Adv. Energy Mater. online , arXiv ]
  33. Miftahussurur Hamidi Putra, Benedikt Bagemihl, Sven Rau, Axel Groß, Prediction of strong solvatochromism in a molecular photocatalyst, Chem. Eur. J. 30, e202302643 (2024), Open Access, DOI: 10.1002/chem.202302643, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-qv22c
    [ Paper, Supporting Information,  Chem. Eur. J. online , ChemRxiv ]