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Gallery of cover images and graphics

1. 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,  ,  Supporting Information ]
2. 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
   [ Paper,  ]
3. 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, , Supporting Information, ]
4. 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, , ]
5. 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
   [ ]
6. 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 , , ]
7. 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, ,  ]
8. 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, ,  ]
9. 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 ,  ]
10. Tao Zhang, Mohsen Sotoudeh, Axel Groß, Robert M. McMeeking, and Marc Kamlah, 3D microstructure evolution in Na_xFePO₄ storage particles for sodium-ion batteries,  J. Power Sources. 565, 232902 (2023),  DOI:  10.1016/j.jpowsour.2023.232902 , posted on SSRN.
    [ Preprint,  , ]
11. 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, ,  ]
12. 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,  ,  ]
13. 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, , ]

1. Cornelius Gauckler, Manuel Dillenz, Fabio Maroni, Lukas Fridolin Pfeiffer, Johannes Biskupek, Mohsen Sotoudeh, Qiang Fu, Ute Kaiser, Sonia Dsoke, Holger Euchner, Peter Axmann, Margret Wohlfahrt-Mehrens, Axel Groß, Mario Marinaro, Detailed structural and electrochemical comparison between high potential layered P2-NaMnNi- and doped P2-NaMnNiMg-oxides, ACS Appl. Energy Mat. 5, 13735−13750 (2022), DOI: 10.1021/acsaem.2c02402
   [ Preprint,   ]
2. Mohsen Sotoudeh and Axel Groß, Stability of magnesium binary and ternary compounds for batteries determined from first principles, J. Phys. Chem. Lett.  13, 10092−10100 (2022), DOI: 10.1021/acs.jpclett.2c02316 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-m90n5
   [ , Preprint, ]
3. Katrin Forster-Tonigold, Florian Buchner, Joachim Bansmann, R. Jürgen Behm, Axel Groß, A combined XPS and computational study of the chemical reduction of BMP-TFSI by lithium, Batteries Supercaps 5, e202200307 (2022), Open Access, DOI: 10.1002/batt.202200307 posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-mpb1w
   [ Paper, Supporting Information, , ,  ]
4. Mengru Li, Axel Groß, and R. Jürgen Behm, Effect of O-vacancy concentration and proximity on the electronic metal-support interactions: Ru/ZrO₂ catalysts, ACS Catal. 12, 10065−10079 (2022), DOI: 10.1021/acscatal.2c03332
   [ Preprint, , (50 free e-prints until August 2023) ]
5. Axel Groß, Quantum chemistry and machine learning in computational materials and interface chemistry, Extended abstract for the 7th bwHPC Symposium 2021, Îçҹ̽»¨, Proceedings of the 7th bwHPC Symposium ; 7 (2022). - p. 17-22. - Art.-Nr. 4. - ISBN 978-3-948303-29-7,  DOI: 10.18725/OPARU-46060
   [ Preprint , ]
6. Jun Huang, Victor Clement, Axel Groß, Juan Feliu, Understanding Surface Charge Effects in Electrocatalysis. Part 2: Hydrogen Peroxide Reactions at Platinum, Chin. J. Catal. 43, 2837–2849 (2022), DOI: 10.1016/S1872-2067(22)64138-X
   [ ]
7. Behnaz Rahmani Didar and Axel Groß, Solvation structure and dynamics of Li and LiO₂ and their transformation in non-aqueous organic electrolyte solvents from first-principles simulations,  Chin. J. Catal. 43, 2850–2857 (2022), DOI: 10.1016/S1872-2067(22)64098.1 , special issue on "Fundamental Electrocatalysis", posted on ChemRxiv, DOI: 10.26434/chemrxiv-2021-jmn9c .
   [ Preprint, Supporting Information, , ]
8. Katharina Helmbrecht, Holger Euchner, and Axel Groß, Revisiting the chevrel phase: Impact of dispersion corrections on the properties of  Mo₆S₈ for cathode applications, Batteries & Supercaps 5, e202200002 (2022), DOI:  10.1002/batt.202200002 , Open Access.
   [ Paper , ]
9. Axel Groß, Reversible vs. standard hydrogen electrode scale in interfacial electrochemistry from a theoretician's atomistic point of view,  J. Phys. Chem. C 126, 11439–11446 (2022), Perspective, Open Access, DOI: 10.1021/acs.jpcc.2c02734 .
   [ Paper, ]
10. Axel Groß and Sung Sakong,  Ab initio simulations of water/metal interfaces, Chem. Rev. 122 , 10746–10776 (2022), DOI: 10.1021/acs.chemrev.1c00679, Open Access, thematic issue on Computational Electrochemistry.
    [ Paper , ]
11. Matthias Scheffler, Martin Aeschlimann, Martin Albrecht, Tristan Bereau, Hans-Joachim Bungartz, Claudia Felser, Mark Greiner, Axel Groß, Christoph T. Koch, Kurt Kremer, Wolfgang E. Nagel, Markus Scheidgen, Christof Wöll, Claudia Draxl, FAIR data enabling new horizons for materials research, Nature 604,  635–642 (2022), DOI:  10.1038/s41586-022-04501-x
    [ ,  ] 
12. Manuel Dillenz, Mohsen Sotoudeh, Clarissa Glaser, Jürgen Janek, Axel Groß, Holger Euchner, Unravelling charge carrier mobility in d0-metal-based spinels, Batteries & Supercaps  5, e202200164 (2022), DOI: 10.1002/batt.202200164 , Open Access, Cover Picture DOI: 10.1002/batt.202200250
    [ Paper , ,   ]
13. Felix D. Goll, Gerhard Taubmann, and Ulrich Ziener, Static Scanning Tunneling Microscopy Images Reveal the Mechanism of Supramolecular Polymerization of an Oligopyridine on Graphite, Angew. Chem. Int . Ed. 2022, e202117580, DOI: 10.1002/anie.202117580.
    [ ]
14. Holger Euchner and Axel Groß, Atomistic modeling of Li- and post-Li ion batteries, Phys. Rev. Mater. 6, 040302 (2022),  Research Update, DOI: 10.1103/PhysRevMaterials.6.040302, posted on arXiv, identifier 2112.05971
    [ Preprint , ,  ]
15. Axel Groß, Hot atom chemistry: oxygen at stepped platinum surfaces, Appl. Surf. Sci. Adv. 9, 100240 (2022), DOI:  10.1016/j.apsadv.2022.100240, Open Access,  preprint posted on ChemRxiv, DOI: 10.26434/chemrxiv-2021-tq4kw
    [ Paper , ,  ]
16. Sung Sakong, Jun Huang, Michael Eikerling, Axel Groß,  The Structure of the Electric Double Layer: Atomistic vs. Continuum Approaches , Curr. Opin. Electrochem. 33, 100953 (2022) , DOI: j.coelec.2022.100953 , preprint posted on OPARU,  DOI: 10.18725/OPARU-39697.
    [ Preprint  ,  ,  ]
17. Mohsen Sotoudeh and Axel Groß, Descriptor and scaling relations for ion mobility in crystalline solids, JACS Au 2, 463–471 (2022), DOI:  10.1021/jacsau.1c00505 , Open Access
    [ Paper, , Cover Art]
18. Luis A. Mancera, Thomas Diemant, Axel Groß and R. Jürgen Behm, Molecular and dissociative hydrogen adsorption on bimetallic PdAg/Pd(111) surface alloys: A combined experimental and theoretical study,  J. Phys. Chem. C 126, 3060–3077 (2022), Cynthia Friend Festschrift, DOI: 10.1021/acs.jpcc.1c10070
    [ ]
19. Fernanda Juarez, Hui Yin, and Axel Groß, Composition and electronic structure of Mn₃O₄ and Co₃O₄ cathodes in zinc/air batteries: a DFT study,  J. Phys. Chem. C 126, 2561–2572 (2022) , Cynthia Friend Festschrift, DOI: 10.1021/acs.jpcc.1c09963, preprint posted on ChemRxiv, DOI:  10.26434/chemrxiv-2021-h2rrd
    [ , (50 free e-prints until January 2023),  Preprint, Supporting Information, ]
20. Florian Buchner, Katrin Forster-Tonigold, Tim Bolter, Alexander Rampf, Jens Klein, Axel Groß, R. Jürgen Behm, Interaction of Mg with the Ionic Liquid BMP-TFSI – An Experimental and Computational Model Study of the Electrode – Electrolyte Interface in Post-Lithium Batteries, J. Vac. Sci. Technol. A 40, 023204 (2022), DOI: 10.1116/6.0001658
    [ ]
21. David Mahlberg, Sung Sakong, and Axel Groß, Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study, Chem. Phys. 555, 111428 (2022) , Peter Saalfrank Festschrift, DOI: 10.1016/j.chemphys.2021.111428, posted on ChemRxiv, DOI: 10.33774/chemrxiv-2021-shxvw
    [ , Preprint, ]

1. 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. 27, 17104 (2021), DOI: 10.1002/chem.202102776, Open Access, posted on ChemRxiv, DOI: 10.33774/chemrxiv-2021-2wlll
   [ Paper , , Preprint, ]
2. 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.
   [ ]
3. 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 398, 139253 (2021), DOI: 10.1016/j.electacta.2021.139253 ,  ChemRxiv, DOI: 10.33774/chemrxiv-2021-l2mbl
   [ , Preprint, ,   ]
4. Jun Huang, Mengru Li, Mohammad J. Eslamibidgoli, Michael Eikerling, Axel Groß,  Cation overcrowding effect on the oxygen evolution reaction, JACS Au 1, 1752-1765 (2021), DOI: 10.1021/jacsau.1c00315 , Open Access
   [ Paper , ]
5. 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 
   [ ]
6. Mohsen Sotoudeh, Manuel Dillenz, and Axel Groß, Mechanism of magnesium transport in spinel chalcogenides, Adv. Energy Sustainability Res. 2, 2100113 (2021), DOI: 10.1002/aesr.202100113, Open Access.
   [ Paper, , ]
7. 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 
   [  ]
8. 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 
   [ ]
9. 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 TiO_2, ACS Catal. 11, 7411-7421 (2021), DOI: 10.1021/acscatal.1c01406
   [ , Preprint, ]
10. 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
    [ ]
11. 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 
    [  ]
    Erratum  DOI: 10.1149/1945-7111/ac2acd
    [ ]
12. 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
    [  , Supplementary Cover ]
13. 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, ]
14. 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
    [ Preprint,  ]
15. 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
    [ Reprint,  , ]
16. 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
    [ Paper,  ]

1. Markus Jäckle and Axel Groß, Influence of electric fields on metal self-diffusion barriers and its consequences on dendrite growth in batteries, J. Chem. Phys. 151, 234707 (2019) , Editor's Pick.
   [ Preprint , ]
2. M. Cambaz, B. Vinayan, H. Euchner, S.A. Geßwein, T. Braun, A. Groß, M. Fichtner, Design and tuning of the electrochemical properties of Vanadium-based cation disordered rock-salt oxide positive electrode material for lithium-ion batteries, ACS Appl. Mater. Interfaces 11, 39848-39858 (2019).
   [ ]
3. F. Belviso, et int., A. Groß, et int., D. Puggioni, R. Cortese, A. Cammarata, Atomic-scale design protocols towards energy, electronic, catalysis and sensing applications, Inorg. Chem.  58, 14939-14980 (2019), doi: 10.1021/acs.inorgchem.9b01785
   [ ]
4.  B. Vinayan, H. Euchner, Z. Zhao-Karger, T. Diemant, Z. Li, R.J. Behm, A. Groß, M. Fichtner, Insights into the electrochemical processes of rechargeable Magnesium-Sulfur batteries with new cathode design, J. Mater. Chem. A 7, 25490-25502 (2019).
   [ ]
5. H. Euchner, Oliver Clemens, M. Anji Reddy, Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage, npj Comput. Mater.  31, 31 (2019).
   [ ]
6. Anik Sen and Axel Groß, Does involving additional linker always increase the efficiency of an organic dye for p-type dye sensitized solar cells?, ACS Appl. Energy Mat. 2, 6341-6347 (2019).
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7. Eleni I. Alexandrou, Axel Groß, and Naoum C. Bacalis, Electronic factors determining the methane bond breaking process on small aluminum clusters, Int. J. Quantum Chem.  119, e26003 (2019), DOI:10.1002/qua.26003
   [ ]
8. F. Buchner,  K. Forster-Tonigold, J. Bansmann, J. Kim, A. Gross, and R.J. Behm, Interaction between Li, Ultrathin Adsorbed Ionic Liquid Films and CoO(111) Thin Films: A Model Study of the Solid|Electrolyte Interphase Formation, Chem. Mater.  31, 5537-5549 (2019).
   [ ]
9. Anik Sen and Axel Groß, Promising sensitizers for Dye Sensitized Solar Cells - A comparison of Ru(II) with other earth’s scarce and abundant metal polypyridine complexes, Int. J. Quant. Chem. 119, e25963 (2019).
   [ ]
10. Nicolas Hörmann and Axel Groß, Phase field parameters for battery compounds from first principles calculations, Phys. Rev. Mater. 3, 055401 (2019).
    [ ]
11. David Mahlberg, Sung Sakong, Katrin Forster-Tonigold and Axel Groß, Improved DFT adsorption energies with semi-empirical dispersion corrections, J. Chem. Theory Comput. 15, 3250-3259 (2019).
    [ ]
12. Holger Euchner and Axel Groß, Predicting accurate phonon spectra: An improved description of the lattice dynamics in thermoelectric clathrates based on the SCAN meta-GGA functional, Chem. Mater. 31, 2571-2576 (2019).
    [ ]
13. Axel Groß and Sung Sakong, Modelling the electric double layer at electrode-electrolyte interfaces, Curr. Opin. Electrochem. 14, 1-6 (2019).
    [ Preprint  ,   ]
14. Olaf Magnussen and Axel Groß, Toward an atomic-scale understanding of electrochemical interface structure and dynamics, perspective, J. Am. Chem. Soc. 141, 4777-4790 (2019).
    [ ]
15.  Ann-Kathrin Henß, Sung Sakong, Philipp K. Messer, Joachim Wiechers, Rolf Schuster, Don C. Lamb, Axel Groß, and Joost Wintterlin, Density fluctuations as door-opener for diffusion on crowded surfaces, Science 363, 715-718 (2019). DOI: 10.1126/science.aav4143
    [ ]
    See Physics Today 72, 19 (2019).
    [ ]
    See Nature Materials 18, 431 (2019).
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    Press Release LMU München
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