Institute of Theoretical Chemistry: Selected Publications

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Publications in 2023

  1. 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 ]
  2. Katrin Forster-Tonigold, Florian Buchner, Axel Groß, R. Jürgen Behm, Reactive Interactions between the Ionic Liquid BMP-TFSI and a Na Surface, Batteries Supercaps 6, e202300336 (2023), Open Access, DOI 10.1002/batt.202300336
    [ Paper,  Batteries Supercaps onlineSupporting Information ]
  3. 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. 13, 2302525 (2023), Open Access, DOI: 10.1002/aenm.202302525
    [ PaperAdv. Energy Mater. online ]
  4. Sebastian Baumgart, Mohsen Sotoudeh, Axel Groß, Rhombohedral (R-3) Prussian White as cathode material: An ab-initio study, Batteries & Supercaps 6, e202300294 (2023), DOI 10.1002/batt.202300294, Open Access, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-qqmqm
    [ Paper, Batteries Supercaps online, Supporting Information, ChemRxiv ]
  5. 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 ]
  6. 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 ]
  7. 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
    [ Paper , Batteries Supercaps online, ChemRxiv ]
  8. 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
    [ PreprintCurr. Opin. Electrochem. onlineChemRxiv ]
  9. 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. onlinearXiv ]
  10. 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 ]
  11. 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),  DOI:  10.1016/j.jpowsour.2023.232902 , posted on SSRN.
    [ Preprint,  J. Power Sources online, SSRN ]
  12. 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. onlineChemRxiv ]
  13. 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
    [ PreprintDyes Pigments onlineChemRxiv ]
  14. 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 ]