Publikationen des Fritz-Haber-Instituts (2001-)

Zeitschriftenartikel (8546)

2025
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Arriba, A.de, D. Delgado Muñoz, P. Concepción und J.M. López Nieto: Mixed metal oxide bronzes as catalysts for the gas-phase aerobic transformation of glycerol to acrylic acid: Single or double catalytic bed approaches. Catalysis Today 443, 114965 (2025).
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Cruz, D., S. Żółtowska, O. Savateev, M. Antonietti und P. Giusto: Carbon nitride caught in the act of artificial photosynthesis. Nature Communications 16, 374 (2025).
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Das Mohapatra, B., R. Rouzegar, E. Papaioannou, T. Kampfrath und G. Schmidt: Controlling charge dynamics in nanopatterned spintronic terahertz emitters. Physical Review Applied 23 (1), 014024 (2025).
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Gili, A., M. Kunz, D. Gaissmaier, C. Jung, T. Jacob, T. Lunkenbein, W. Hetaba, K. Dembélé, S. Selve, R. Schomäcker, A. Gurlo und M.F. Bekheet: Discovery and Characterization of a Metastable Cubic Interstitial Nickel-Carbon System with an Expanded Lattice. ACS Nano, im Druck.
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Hülser, T., B. Kreitz, C.F. Goldsmith und S. Matera: Multilevel on-the-fly sparse grids for coupling coarse-grained and high fidelity models in heterogeneous catalysis. Computers and Chemical Engineering 194, 108922 (2025).
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Pillai, H.S., H. Heenen, K. Reuter und V.J. Bukas: Bridging the scales within transport-coupled kinetic models for heterogeneous electrocatalysis. Current Opinion in Electrochemistry 49, 101631 (2025).
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Poths, P., K.C. Lai, F. Cannizzaro, C. Scheurer, S. Matera und K. Reuter: ML-Accelerated Automatic Process Exploration Reveals Facile O-Induced Pd Step-Edge Restructuring on Catalytic Time Scales. ACS Catalysis 15 (1), 514–522 (2025).
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Qureshi, M.U., S. Matera, D. Runge, C. Merdon, J. Fuhrmann, J.-U. Repke und G. Brösigke: Reduced order CFD modeling approach based on the asymptotic expansion-An application for heterogeneous catalytic systems. Chemical Engineering Journal 504, 158684 (2025).
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Seo, J., D. Kim, S. Gewinner, W. Schöllkopf, M.T. Bowers, K. Pagel und G.von Helden: Infrared multiple photon dissociation spectroscopy of protonated amino acid clusters with non-interacting side chains in the gas phase. International Journal of Mass Spectrometry 508, 117394 (2025).
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Speckhard, D., C. Carbogno, M. Scheffler, L.M. Ghiringhelli, S. Lubeck und C. Draxl: Extrapolation to the complete basis-set limit in density-functional theory using statistical learning. Physical Review Materials 9 (1), 013801 (2025).
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2024
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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 und M. Weinelt: Time-resolved photoelectron spectroscopy at surfaces. Surface Science 753, 122631 (2024).
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Akkoush, A., Y. Litman und 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 und 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 und 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 und 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. und 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 und 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 und 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 und 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 und 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 und 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 und K. Pagel: Ion mobility-tandem mass spectrometry of mucin-type O-glycans. Nature Communications 15, 2611 (2024).
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Bellini, G., G. Koch, F. Girgsdies, J. Dong, S. Carey, O. Timpe, G. Auffermann, M. Scheffler, R. Schlögl, L. Foppa und A. Trunschke: CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence. Angewandte Chemie International Edition e202417812 (2024).
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Bi, S., C. Carbogno, I.Y. Zhang und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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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Dahlmann, F., C.E. Griesbach, A.Y. Torres-Boy, G.von Helden, M.W. Peczuh, K. Pagel und K. Greis: Direct Experimental Characterization of a Sialyl Cation. Chemistry – A European Journal e202403724 (2024).
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Davis, E., A. Bergmann, H. Kuhlenbeck und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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 und 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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