Publications

2025

Journal Article

Thum, L., C.P. Marshall, G.von der Waydbrink, E. Stotz, K. Skorupska and R. Schlögl: Gradient-Free Measurements of Catalyst Plates Using a Berty Reactor. Chemie-Ingenieur-Technik, in press.

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Thürmer, S., D. Stemer, F. Trinter, I.Y. Kiyan, B. Winter and I. Wilkinson: Low-Energy Photoelectron Spectroscopy and Scattering from Aqueous Solutions and the Role of Solute Surface Activity. Journal of the American Chemical Society 147 (23), 19868–19877 (2025).

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Timoshenko, J., D. Kordus, J. Mathiesen, U. Hejral, P. Zeller, G. Behrendt, E. Öztuna, J. Wang, Z. Gheisari, R. Eckert, S. Reitmeier, A. Reitzmann, H. Ruland, J. Folke, T. Lunkenbein and B. Roldan Cuenya: X-ray absorption by a microgranular sample. Physical Review B, in press.

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Torres-Boy, A.Y., M. Taccone, K. Ober, M.B.T. Osenton, G. Meijer, G.von Helden and B. Martínez-Haya: Spectroscopic investigation of proton bonding at sub-kelvin temperatures. Physical Chemistry Chemical Physics 27 (4), 1990–2000 (2025).

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Tømterud, M., S.D. Eder, S.K. Hellner, C. Büchner, M. Heyde, H.-J. Freund, S. Forti, D. Convertino, C. Coletti, J.R. Manson and B. Holst: Helium atom scattering investigation of the boson peak presence in amorphous and crystalline two-dimensional materials. Physical Review B 111 (20), 205423 (2025).

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Travnikova, O., F. Trinter, M. Agåker, G. Visentin, J. Andersson, L. Kjellsson, I. Ismail, N. Velasquez, D. Koulentianos, M. Harder, Z. Yin, J. Söderström, T. Marchenko, R. Guillemin, O.D. McGinnis, H. Ågren, S. Fritzsche, M. Simon, J.-E. Rubensson and J. Nordgren: Neutral Sulfur Atom Formation in Decay of Deep Core Holes in SF6. Physical Review Letters 134 (6), 063003 (2025).

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Tschammer, R., L. Buß, E. Pożarowska, C. Morales, S.D. Senanayake, M. Prieto, L.C. Tanase, L.de S. Caldas, A. Tiwari, T. Schmidt, M.A. Niño, M. Foerster, J. Falta and J.I. Flege: High-Temperature Growth of CeO_x on Au(111) and Behavior under Reducing and Oxidizing Conditions. The Journal of Physical Chemistry C 129 (7), 3583–3594 (2025).

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van der Merwe, M., Y. Lee, R.E. Wibowo, T. Kokumai, A. Efimenko, M.D. Arce, C.E. Jimenez, B. Howchen, R. Suarez Anzorena, I. Lucentini, C. Escudero, G. Schuck, Z. Kochovski, M. Favaro, D. E. Starr, K. Reuter, C. Scheurer, M. Bär and R. Garcia-Diez: Unravelling the mechanistic complexity of the oxygen evolution reaction and Ir dissolution in highly dimensional amorphous hydrous iridium oxides. Energy & Environmental Science 18 (3), 1214–1231 (2025).

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Vuijk, M., G. Ducci, L. Sandoval, M. Pietsch, K. Reuter, T. Lunkenbein and C. Scheurer: Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy. Microscopy and Microanalysis 31 (1), ozae130 (2025).

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Wiedenhaupt, H., F. Schulz, L. Parra Lopez, A. Hammud, Y. Park, A. Shiotari, T. Kumagai, M. Wolf and M. Müller: Plasmonic Light Emission by Inelastic Charge Transport in Ultrathin Zinc Oxide/Metal Heterostructures. Nano Letters 25 (7), 2870–2877 (2025).

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Yoon, A., L. Bai, F. Yang, F. Franco, C. Zhan, M. Rüscher, J. Timoshenko, C. Pratsch, S. Werner, H. Jeon, M.C.O. Monteiro, S.W. Chee and B. Roldan Cuenya: Revealing catalyst restructuring and composition during nitrate electroreduction through correlated operando microscopy and spectroscopy. Nature Materials, in press.

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Zhu, J., S.K. Shaikhutdinov and B. Roldan Cuenya: Structure-reactivity relationships in CO₂ hydrogenation to C₂₊ chemicals on Fe-based catalysts. Chemical Science 16 (3), 1071–1092 (2025).

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2024

Journal Article

Aeschlimann, M., J.P. Bange, M. Bauer, U. Bovensiepen, H.-J. Elmers, T. Fauster, L. Gierster, U. Höfer, R. Huber, A. Li, X. Li, S. Mathias, K. Morgenstern, H. Petek, M. Reutzel, K. Rossnagel, G. Schönhense, M. Scholz, B. Stadtmüller, J. Stähler, S. Tan, B. Wang, Z. Wang and M. Weinelt: Time-resolved photoelectron spectroscopy at surfaces. Surface Science 753, 122631 (2024).

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Akkoush, A., Y. Litman and M. Rossi: A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX₂ (M = Mo, W; X = S, Se) Monolayers. Physica Status Solidi A 221 (1), 2300180 (2024).

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Alostaz, A., O. Gueckstock, J. Tong, J. Kredl, C. In, M. Münzenberg, C.M. Schneider, T. Kampfrath and T.S. Seifert: Tunable ultrabroadband hybrid terahertz emitter combining a spintronic and a GaSe source. Applied Physics Letters 125 (21), 212402 (2024).

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Álvarez-Cuervo, J., M. Obst, S. Dixit, G. Carini, A.I.F. Tresguerres-Mata, C. Lanza, E. Terán-García, G. Álvarez-Pérez, L.F. Álvarez-Tomillo, K. Diaz-Granados, R. Kowalski, A.S. Senerath, N.S. Müller, L. Herrer, J.M. De Teresa, S. Wasserroth, J.M. Klopf, T. Beechem, M. Wolf, L.M. Eng, T.G. Folland, A. Tarazaga Martín-Luengo, J. Martín-Sánchez, S.C. Kehr, A.Y. Nikitin, J.D. Caldwell, P. Alonso-González and A. Paarmann: Unidirectional ray polaritons in twisted asymmetric stacks. Nature Communications 15, 9042 (2024).

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Avila-Bolivar, B., M. Lopez Luna, F. Yang, A. Yoon, V. Montiel, J. Solla-Gullón, S.W. Chee and B. Roldan Cuenya: Revealing the Intrinsic Restructuring of Bi₂O₃ Nanoparticles into Bi Nanosheets during Electrochemical CO₂ Reduction. ACS Applied Materials and Interfaces 16 (9), 11552–11560 (2024).

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Bagus, P.S. and H.-J. Freund: X-ray photoelectron spectroscopy as a useful tool to study surfaces and model systems for heterogeneous catalysts: A review and perspective. Surface Science 745, 122471 (2024).

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Bai, L., F. Franco, J. Timoshenko, C. Rettenmaier, F. Scholten, H. Jeon, A. Yoon, M. Rüscher, A. Herzog, F. Haase, S. Kühl, S.W. Chee, A. Bergmann and B. Roldan Cuenya: Electrocatalytic Nitrate and Nitrite Reduction toward Ammonia using Cu₂O Nanocubes: Active Species and Reaction Mechanisms. Journal of the American Chemical Society 146 (14), 9665–9678 (2024).

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Barreau, M., D. Salusso, J. Zhang, M. Hävecker, D. Teschner, A. Efimenko, F. Bournel, J.-J. Gallet, E. Borfecchia, K. Sobczak, C. Petit and S. Zafeiratos : Uncovering the critical function of lanthanum in CH₄ production from CO₂ using exsolved LaNiO₃ perovskite catalysts. Journal of Materials Chemistry A 12 (13), 7605–7621 (2024).

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Bashiri, N., G. Brösigke, E. Gioria, J. Schmidt, M. Konrad, R.L. Oliveira, M. Geske, F. Rosowski, S. Matera, R. Schomäcker, A. Thomas and J.-U. Repke: Core-Shell catalyst particles for tandem catalysis: An experimental/numerical approach towards optimal design. Chemical Engineering Journal 495, 153080 (2024).

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Bauer, S., P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C.R.A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, A. Fekete, L. Foppa, P. Fratzl, C. Freysoldt, B. Gault, L.M. Ghiringhelli, S.K. Giri, A. Gladyshev, P. Goyal, J. Hattrick-Simpers, L. Kabalan, P. Karpov, M.S. Khorrami, C. Koch, S. Kokott, T. Kosch, I. Kowalec, K. Kremer, A. Leitherer, Y. Li, C.H. Liebscher, A.J. Logsdail, Z. Lu, F. Luong, A. Marek, F. Merz, J.R. Mianroodi, J. Neugebauer, Z. Pei, T. Purcell, D. Raabe, M. Rampp, M. Rossi, J.-M. Rost, J.E. Saal, U. Saalmann, K.N. Sasidhar, A. Saxena, L. Sbailo, M. Scheidgen, M. Schloz, D.F. Schmidt, S. Teshuva, A. Trunschke, Y. Wei, G. Weikum, R.P. Xian, Y. Yao, J. Yin, M. Zhao and M. Scheffler: Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32 (6), 063301 (2024).

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Beaulieu, S., S. Dong, V. Christiansson, P. Werner, T. Pincelli, J.D. Ziegler, T. Taniguchi, K. Watanabe, A. Chernikov, M. Wolf, L. Rettig, R. Ernstorfer and M. Schüler: Berry curvature signatures in chiroptical excitonic transitions. Science Advances 10 (26), eadk3897 (2024).

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Bechtella, L., J. Chunsheng, K. Fentker, G.R. Ertürk, M. Safferthal, L. Polewski, M. Götze, S.Y. Graeber, G.M. Vos, W.B. Struwe, M.A. Mall, P. Mertins, N.G. Karlsson and K. Pagel: Ion mobility-tandem mass spectrometry of mucin-type O-glycans. Nature Communications 15, 2611 (2024).

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Bi, S., C. Carbogno, I.Y. Zhang and M. Scheffler: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework. The Journal of Chemical Physics 160 (3), 034106 (2024).

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Bloß, D., F. Trinter, I. Unger, C. Zindel, C. Honisch, J. Viehmann, N. Kiefer, L. Marder, C. Küstner-Wetekam, E. Heikura, L.S. Cederbaum, O. Björneholm, U. Hergenhahn, A. Ehresmann and A. Hans: X-ray radiation damage cycle of solvated inorganic ions. Nature Communications 15, 4594 (2024).

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Buttersack, T., I. Gladich, S. Gholami, C. Richter, R. Dupuy, C. Nicolas, F. Trinter, A. Trunschke, D. Delgado Muñoz, P.C. Arroyo, E.A. Parmentier, B. Winter, B. Winter, L. Iezzi, A. Roose, A. Boucly, L. Artiglia, M. Ammann, R. Signorell and H. Bluhm: Direct observation of the complex S(IV) equilibria at the liquid-vapor interface. Nature Communications 15, 8987 (2024).

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Caldas, L.de S., M. Prieto, L.C. Tanase, A. Tiwari, T. Schmidt and B. Roldan Cuenya: Correlative In Situ Spectro-Microscopy of Supported Single CuO Nanoparticles: Unveiling the Relationships between Morphology and Chemical State during Thermal Reduction. ACS Nano 18 (21), 13714–13725 (2024).

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Carbonio, E., F. Sulzmann, D. Teschner, J. Velasco Vélez, M. Hävecker, A. Knop-Gericke, R. Schlögl and T. Jones: Thermal synthesis of electron deficient oxygen species on crystalline IrO₂. Catalysis Science & Technology 14 (3), 572–580 (2024).

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Chang, C.-W., K. Greis, G.R.D. Prabhu, D. Wehner, C. Kirschbaum, K. Ober, A.Y. Torres-Boy, S. Leichnitz, G. Meijer, G.von Helden, P.H. Seeberger and K. Pagel: Mechanistic insight into benzylidene-directed glycosylation reactions using cryogenic infrared spectroscopy. Nature Synthesis 3, 1377–1384 (2024).

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Chen, S., J. Jelic, D. Rein, S. Najafishirtari, F. Schmidt, F. Girgsdies, L. Kang, A. Wandzilak, A. Rabe, D.E. Doronkin, J. Wang, K.F. Ortega, S. DeBeer, J.-D. Grunwaldt, R. Schlögl, T. Lunkenbein, F. Studt and M. Behrens: Highly loaded bimetallic iron-cobalt catalysts for hydrogen release from ammonia. Nature Communications 15, 871 (2024).

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Cirera, B., S. Liu, Y. Park, I.H. Ikutaro Hamada, M. Wolf, A. Shiotari and T. Kumagai: Single-molecule tip-enhanced Raman spectroscopy of C₆₀ on the Si(111)-(7x7) surface. Physical Chemistry Chemical Physics 26 (32), 21325–21331 (2024).

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Credidio, B., S. Thürmer, D. Stemer, M. Pugini, F. Trinter, J. Vokrouhlický, P. Slavíček and B. Winter: From Gas to Solution: The Changing Neutral Structure of Proline upon Solvation. The Journal of Physical Chemistry A 128 (47), 10202–10212 (2024).

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Cui, M., K. Reuter and J. Margraf: Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table. Journal of Chemical Theory and Computation 20 (12), 5276–5290 (2024).

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Davis, E., A. Bergmann, H. Kuhlenbeck and B. Roldan Cuenya: Facet Dependence of the Oxygen Evolution Reaction on Co₃O₄, CoFe₂O₄, and Fe₃O₄ epitaxial film electrocatalysts. Journal of the American Chemical Society 146 (20), 13770–13782 (2024).

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Demir, S., A. Tekin, Y.-T. Chan, C. Scheurer, K. Reuter, A.C. Luntz and J. Voss: Factors Affecting the Electron Conductivity in Single Crystal Li₇La₃Zr₂O₁₂ and Li₇P₃S₁₁. ACS Applied Energy Materials 7 (6), 2392–2404 (2024).

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Ding, Y., Y. Liu, A. Klyushin, L. Zhang, G. Han, Z. Liu, J. Li, B. Zhang, K. Gao, W. Li, R.-A. Eichel, X. Sun, Z.-A. Qiao and S. Heumann: Ultrathin Two-dimensional Layered Composite Carbosilicates from in situ Unzipped Carbon Nanotubes and Exfoliated Bulk Silica. Angewandte Chemie International Edition 63 (7), e202318043 (2024).

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Dogan, D., B. Hecker, X. Hou, I. Dessel, A. Müller, G. Wasserschaff, S.S. Köcher, V. Karyofylli, H. Kungl, H. Tempel and R.-A. Eichel: A Well-Advanced High-Throughput Test System for Electrocatalytic Screening Applications Under Industrial Relevant Conditions - A Perspective to Accelerate Electrolysis Research and Development. Electrochemical Science Advances e202400015 (2024).

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Dudzinski, A., E. Diesen, K. Reuter and V.J. Bukas: Oxygen Adsorption at the Electrochemical Metal/Water Interface: Au(111) vs Pt(111). The Journal of Physical Chemistry C 128 (49), 20886–20894 (2024).

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Dupuy, R., T. Buttersack, F. Trinter, C. Richter, S. Gholami, O. Björneholm, U. Hergenhahn, B. Winter and H. Bluhm: The solvation shell probed by resonant intermolecular Coulombic decay. Nature Communications 15, 6929 (2024).

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Ebert, F., P. Ingale, S. Vogl, S. Praetz, C. Schlesiger, N. Pfister, R. Naumann d'Alnoncourt, B. Roldan Cuenya, A. Thomas, E. Gioria and F. Rosowski: Cobalt(II) Nanoclusters Incorporated in Ordered Mesoporous Al₂O₃ for Stable and Coke-Resistant Propane Dehydrogenation. ACS Catalysis 14 (13), 9993–10008 (2024).

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Eibenberger Arias, S.: Controlling the Internal States of Chiral Molecules. Bunsen-Magazin 2024 (1), 37–40 (2024).

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Erdem, E., A. Tarasov, P. Kube, G. Koch, M. Plodinec, T. Lunkenbein, S. Carey, Y. Wang, M. Hävecker, F. Rosowski, R. Schlögl and A. Trunschke: The Influence of Melting on Catalysis in Propane Oxidation. ChemCatChem 16 (3), e202301242 (2024).

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Eren, E.O., C. Esen, E. Scoppola, Z. Song, E. Senokos, H. Zschiesche, D. Cruz, I. Lauermann, N.V. Tarakina, B. Kumru, M. Antonietti and P. Giusto: Microporous Sulfur-Carbon Materials with Extended Sodium Storage Window. Advanced Science 2024, 2310196 (2024).

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Etxebarria, A., M. Lopez-Luna, A. Martini, U. Hejral, M. Rüscher, C. Zhan, A. Herzog, A. Jamshaid, D. Kordus, A. Bergmann, H. Kuhlenbeck and B. Roldan Cuenya: Effect of Iron Doping in Ordered Nickel Oxide Thin Film Catalyst for the Oxygen Evolution Reaction. ACS Catalysis 14 (18), 14219–14232 (2024).

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Falling, L., W. Jang, S. Laha, T. Götsch, M.W. Terban, S. Bette, R. Mom, J. Velasco Vélez, F. Girgsdies, D. Teschner, A. Tarasov, C.-H. Chuang, T. Lunkenbein, A. Knop-Gericke, W. Weber, R. Dinnebier, B. Lotsch, R. Schlögl and T. Jones: Atomic Insights into the Competitive Edge of Nanosheets Splitting Water. Journal of the American Chemical Society 146 (40), 27886–27902 (2024).

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Fellows, A.P., A. Diaz Duque, V. Balos, L. Lehmann, R.R. Netz, M. Wolf and M. Thämer: How Thick is the Air-Water Interface? - A Direct Experimental Measurement of the Decay Length of the Interfacial Structural Anisotropy. Langmuir 40 (35), 18760–18772 (2024).

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Fellows, A.P., A. Diaz Duque, V. Balos, L. Lehmann, R.R. Netz, M. Wolf and M. Thämer: Sum-Frequency Generation Spectroscopy of Aqueous Interfaces: The Role of Depth and Its Impact on Spectral Interpretation. The Journal of Physical Chemistry C 128 (49), 20733–20750 (2024).

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Fellows, A.P., B. John, M. Wolf and M. Thämer: Spiral packing and chiral selectivity in model membranes probed by phase-resolved sum-frequency generation microscopy. Nature Communications 15, 3161 (2024).

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Fellows, A.P., B. John, M. Wolf and M. Thämer: Extracting the Heterogeneous 3D Structure of Molecular Films Using Higher Dimensional SFG Microscopy. The Journal of Physical Chemistry Letters 15 (43), 10849–10857 (2024).

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