Institute of Theoretical Chemistry: Selected Publications

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Gallery of cover images and graphics

Publications in 2021

  1. Axel Groß, Molecular Dynamics of the Electrochemical Interface and the Double Layer, p. 201-220, 2021, in Atomic-Scale Modelling of Electrochemical Systems, edited by Marko Melander, Tomi Laurila, Kari Laasonen, ISBN: 978-1-119-60561-4, John Wiley and Sons Ltd.
    [ Wiley online ]
  2. Axel Groß and Sung Sakong,  Ab initio simulations of water/metal surfaces, invited contribution to the thematic issue on Computational Electrochemistry in Chem. Rev., submitted, posted on OPARU,  DOI: 10.18725/OPARU-38522
    [ Preprint , OPARU]
  3. Miftahussurur Hamidi Putra, Sebastian Seidenath, Stephan Kupfer, Stefanie Gräfe, Axel Groß, Coupling of photoactive transition metal complexes to a functional polymer matrix, Chem. Eur. J., submitted, posted on ChemRxiv, DOI: 10.33774/chemrxiv-2021-2wlll
    [ Preprint , ChemRxiv]
  4. Mohammad J. Eslamibidgoli, Jun Huang, Piotr M. Kowalski, Michael H. Eikerling, Axel Groß, Deprotonation and Cation Adsorption on the NiOOH/Water Interface: A Grand-Canonical First-Principles Investigation, Electrochim. Acta, accepted for publication, DOI: 10.1016/j.electacta.2021.139253 ,  available on ChemRxiv, DOI: 10.33774/chemrxiv-2021-l2mbl
    [ Preprint , Electrochimica Acta , ChemRxiv]
  5. Jun Huang, Mengru Li, Mohammad J. Eslamibidgoli, Michael Eikerling, Axel Groß,  Cation overcrowding effect on the oxygen evolution reactions, JACS Au, accepted for publication.
  6. Mohsen Sotoudeh and Axel Groß, Descriptor and scaling relations for ion mobility in crystalline solids, submitted, posted at Reseach Square, DOI: 10.21203/rs.3.rs-309875/v2
    [ Preprint, Research Square]
  7. Xiaohang Lin, Xue-Lei Tian, Lin Song, Minghao Hua, Axel Groß, Restructuring of lead electrodes upon adsorption of NO3- anions studied from first-principles and its relevance for the operation of lead quantum switches, J. Phys. Chem. C 125, 17962–17970 (2021), DOI: 10.1021/acs.jpcc.1c04352 
    [ JPCC online ]
  8. Mohsen Sotoudeh, Manuel Dillenz, and Axel Groß, Mechanism of magnesium transport in spinel chalcogenides, Adv. Energy Sustainability Res. 2021, 2100113, accepted for publication, DOI: 10.1002/aesr.202100113, preprint posted at Reseach Square, DOI: 10.21203/rs.3.rs-358467/v2
    [ PreprintAESR online, Research Square]
  9. Jin Han, Holger Euchner, Matthias Kuenzel, Seyed Milad Hosseini, Axel Groβ, Alberto Varzi, Stefano Passerini, A Thin and Uniform Fluoride-based Artificial Interphase for the Zinc Metal Anode Enabling Reversible Zn/MnO2 Batteries, ACS Energy Lett. 6, 3063–3071 (2021), DOI: 10.1021/acsenergylett.1c01249 
    ACS Energy Lett. online ]
  10. Shilong Chen, Ali M. Abdel-Mageed, Mengru Li, Sebastian Cisneros, Joachim Bansmann, Jabor Rabeah, Angelika Brückner, Axel Groß, and R. Jürgen Behm, Electronic Metal-Support Interactions and their Promotional Effect on CO2 Methanation on Ru/ZrO2 Catalysts, J. Catal. 400, 407 (2021), DOI: 10.1016/j.jcat.2021.06.028 
    [ J. Catal. online ] Free access to article until September 9, 2021: [ Article ]
  11. Mengru Li, Sung Sakong, and Axel Groß, In Search of the Active Sites for the Selective Catalytic Reduction on Tungsten-Doped Vanadia Monolayer Catalysts supported by TiO2, ACS Catal. 11, 7411-7421 (2021), DOI: 10.1021/acscatal.1c01406
    Preprint, ACS CatalysisChemRxiv]
  12. Behnaz Rahmani Didar, Lada Yashina, and Axel Groß, First-principles study of the surfaces and equilibrium shape of discharge products in Li-air batteries, ACS Appl. Mater. Interfaces 13, 24984–24994 (2021),  DOI: 10.1021/acsami.1c05863
    [ ACS Appl. Mater. Interfaces online ]
  13. Valerii V. Isaev, Artem V. Sergeev, Tatiana K. Zakharchenko, Daniil M. Itkis, Axel Groß, Lada Yashina, Impact of Cathodic Electric Double Layer Composition on the Performance of Aprotic Li-O2 Batteries, J. Electrochem. Soc. 168, 030520 (2021), DOI: 10.1149/1945-7111/abe6ec 
    JES online ]
  14. Yanjiao Ma, Yuan Ma, Holger Euchner, Xu Liu, Huang Zhang, Bingsheng Qin, Dorin Geiger, Johannes Biskupek, Anna Carlsson, Ute Kaiser, Axel Groß,  Stefano Passerini, and Dominic Bresser, An alternative charge storage mechanism for high-performance sodium-ion and potassium-ion anodes, ACS Energy Lett. 6, 915-924 (2021), DOI: 10.1021/acsenergylett.0c02365
    ACS Energy Lett. online , Supplementary Cover ]
  15. Katrin Forster-Tonigold, Jihyun Kim, Joachim Bansmann, Axel Groß, and Florian Buchner, Model studies of the Solid Electrolyte Interphase Formation: Reaction of  Li with Ultrathin Adsorbed Ionic Liquid Films and Co3O4(111) Thin Films, ChemPhysChem 22, 441-454 (2021), DOI: 10.1002/cphc.202001033, Open Access
    [ Reprint, ChemPhysChem online]
  16. Axel Groß, Grand-canonical approaches to understand structures and processes at electrochemical interfaces from an atomistic perspective, Curr. Opin. Electrochem. 27, 100684 (2021), DOI: 10.1016/j.coelec.2020.100684
    [ PreprintCurr. Opin. Electrochem. online ]
  17. David Mahlberg and Axel Groß, Vacancy assisted diffusion on single-atom surface alloys, ChemPhysChem 22, 29-39 (2021), DOI: 10.1002/cphc.202000838, Open Access
    [ ReprintChemPhysChem online, ChemPhysChem cover feature ]
  18. Paola Quaino, Estefania Colombo, Fernanda Juarez, Elizabeth Santos, Gustavo Belletti, Axel Groß, and Wolfgang Schmickler, On the first step in zinc deposition – a case of nonlinear coupling with the solvent, Electrochem. Comm. 122, 106876 (2021),  DOI: 10.1016/j.elecom.2020.106876,  Open Access
    [ PaperElectrochem. Comm. online ]