Institute of Theoretical Chemistry

Institute of Theoretical Chemistry: Selected Publications

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Publications in 2023

  1. Johannes Döhn and Axel Groß, Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-vj973
    [ Preprint, Supporting Information,  ChemRxiv ]
  2. Niklas Herrmann, Holger Euchner, Axel Groß, and Birger Horstmann, The cycling mechanism of manganese-oxide cathodes in zinc batteries: A theory-based approach, submitted, posted on arXiv, DOI:  10.48550/arXiv.2308.03352
    [ Preprint , arXiv ]
  3. Mohsen Sotoudeh, Sebastian Baumgart, Manuel Dillenz, Johannes Döhn, Katrin Forster-Tonigold, Katharina Helmbrecht, Daniel Stottmeister, and Axel Groß, Ion mobility in crystalline battery materials, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-2bb18
    [ Preprint , ChemRxiv ]
  4. Katrin Forster-Tonigold, Florian Buchner, Axel Groß, R. Jürgen Behm, Reactive Interactions between the Ionic Liquid BMP-TFSI and a Na Surface, submitted.
    [ Preprint, Supporting Information ]
  5. 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, submitted, posted on ResearchGate, DOI: 10.21203/rs.3.rs-3125461/v1
    [ Preprint , ResearchGate ]
  6. Daniel Stottmeister, Leonie Wildersinn, Julia Maibach, Andreas Hofmann, Fabian Jeschull, and Axel Groß, Unraveling propylene oxide formation in alkali metal batteries, submitted to ChemSusChem, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-6tsq4
    [ Preprint , ChemRxiv ]
  7. Florian Keller, Johannes Döhn, Axel Groß, Michael Busch, Exploring the mechanism of the electrochemical polymerization of CO2 to hard carbon over CeO2(110), submitted to ACS Catalysis
    [ Preprint  ]
  8. 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 ]
  9. Zhixuan Wei, Dheeraj K. Singh, Katharina Helmbrecht, Joachim Sann, Yuriy Yusim, Joy A. Kieser, Clarissa Glaser, Marcus Rohnke, Axel Groß, and Jürgen Janek, In Situ Observation of Room-Temperature Magnesium Metal Deposition on a NASICON/IL Hybrid Solid Electrolyte, Adv. Energy Mater., accepted for publication.
  10. Miftahussurur Hamidi Putra, Benedikt Bagemihl, Sven Rau, Axel Groß, Prediction of strong solvatochromism in a molecular photocatalyst, Chem. Eur. J., accepted for publication, DOI: 10.1002/chem.202302643 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-qv22c
    [ Preprint, Supporting Information,  Chem. Eur. J. online , ChemRxiv ]
  11. Sebastian Baumgart, Mohsen Sotoudeh, Axel Groß, Rhombohedral (R-3) Prussian White as cathode material: An ab-initio study, Batteries & Supercaps, accepted for publication, DOI 10.1002/batt.202300294, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-qqmqm
    [ Preprint,  Batteries Supercaps online, Supporting Information, ChemRxiv ]
  12. Majid Rezaei, Sung Sakong, and Axel Groß, Molecular Modeling of Water-in-Salt Electrolytes: A Comprehensive Analysis of Polarization Effects and Force Field Parameters in Molecular Dynamics Simulations, J. Chem. Theory Comput. 19, 5712–5730, (2023), DOI:  10.1021/acs.jctc.3c00171, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-6lff5
    [ Preprint, JCTC online , ChemRxiv ]
  13. P. Ganesan, M. Soans, M.S. Cambaz, F. Zimmermanns, R. Gond, S. Fuchs, Y. Hu, S. Baumgart, M. Sotoudeh, D. Stepien, H.S. Stein, A. Groß, D. Bresser, A. Varzi, M. Fichtner, Fluorine-substituted halide solid electrolyte with enhanced stability towards lithium metal, ACS Appl. Mater. Interfaces 15, 38391-38402 (2023), DOI: 10.1021/acsami.3c03513
    [ ACS Appl. Mater. Interfaces online ]
  14. Daniel Stottmeister and Axel Groß, Toward the Formation of the Solid Electrolyte Interphase on Alkaline Metal Anodes: Ab Initio Simulations, Batterie & Supercaps 6, e202300156 (2023), DOI: 10.1002/batt.202300156 , Open Access, posted on ChemRxiv, DOI:  10.26434/chemrxiv-2023-6m8s1
    [ Preprint , Batteries Supercaps online, ChemRxiv ]
  15. Axel Groß, Challenges for ab initio molecular dynamics simulations of electrochemical interfaces, Curr. Opin. Electrochem. 40, 101345 (2023), DOI: 10.1016/j.coelec.2023.101345,  posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-1q8d8
    [ Preprint, Curr. Opin. Electrochem. online,  ChemRxiv ]
  16. Mohsen Sotoudeh, Manuel Dillenz, Johannes Döhn, Julian Hansen, Sonia Dsoke, and Axel Groß, Oxide spinels with superior Mg conductivity, Chem. Mater. 35, 4786-4797 (2023), DOI: 10.1021/acs.chemmater.3c00634, posted on arXiv, DOI: 10.48550/arXiv.2303.111
    [ Preprint, Chem. Mater. online,  arXiv ]
  17. Hannah Illner, Sung Sakong, Ann-Kathrin Henß, Axel Groß, und Joost Wintterlin, Diffusion of O atoms on a CO-covered Ru(0001) surface – a high-speed STM and DFT study at an enhanced CO coverage, J. Phys. Chem. C 127, 7197–7210 (2023), DOI: 10.1021/acs.jpcc.3c00449
    [ Preprint , J. Phys. Chem. C online ]
  18. Tao Zhang, Mohsen Sotoudeh, Axel Groß, Robert M. McMeeking, and Marc Kamlah, 3D microstructure evolution in NaxFePO4 storage particles for sodium-ion batteries,  J. Power Sources. 565, 232902 (2023), posted on SSRN.
    [ Preprint,  J. Power Sources online, SSRN ]
  19. Jun Huang, Yufan Zhang, Mengru Li, Axel Groß, and Sung Sakong, Comparing ab initio Molecular Dynamics and a Grand Canonical Scheme for the Electric Double Layer of the Pt(111)/Water Interface, J. Phys. Chem. Lett. 14, 2354–2363 (2023), DOI: 10.1021/acs.jpclett.2c03892 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-63x5l
    [ Preprint, J. Phys. Chem. Lett. online ,  ChemRxiv ]
  20. Anik Sen, Miftahussurur Hamidi Putra, Abul Kamal Biswas, Anil Kumar Behera, and Axel Groß, Insight on the Choice of Sensitizers/Dyes for Dye Sensitized Solar Cells: A Review, Dyes Pigm. 213, 111087 (2023), DOI: 10.1016/j.dyepig.2023.111087, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-fxl2z
    [ Preprint,  Dyes Pigments online ,  ChemRxiv ]
  21. Axel Groß, Challenges in the modeling of elementary steps in electrocatalysis, Curr. Opin. Electrochem. 37, 101170 (2023), DOI: j.coelec.2022.101170, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-m4qm1
    [ Preprint, Curr. Opin. Electrochem. online , ChemRxiv ]