Publications by the Fritz Haber Institute (2001-)

Journal Article (8524)

2025
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Arriba, A.de, D. Delgado Muñoz, P. Concepción and 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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Hülser, T., B. Kreitz, C.F. Goldsmith and 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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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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Dahlmann, F., C.E. Griesbach, A.Y. Torres-Boy, G.von Helden, M.W. Peczuh, K. Pagel and 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 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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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, in press.
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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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Frenzel, M., J. Urban, L. Nest, T. Kampfrath, M.S. Spencer and S.F. Maehrlein: Quartz as an accurate high-field low-cost THz helicity detector. Optica 11 (3), 362–370 (2024).
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Galiffi, E., G. Carini, X. Ni, G. Álvarez-Pérez, S. Yves, E.M. Renzi, R. Nolen, S. Wasserroth, M. Wolf, P. Alonso-Gonzales, A. Paarmann and A. Alù: Extreme light confinement and control in low-symmetry phonon-polaritonic crystals. Nature Reviews Materials 9, 9-28 (2024).
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Ghafari, A. and C. Janowitz: Electronic band structure and thermoelectric properties of ternary SnSxSe2-x (x = 0,1,2). Materials Today Communications 38, 107483 (2024).
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Gierster, L., O. Turkina, J.-C. Deinert, S.P.K. Vempati, E. Baeta, Y. Garmshausen, S. Hecht, C. Draxl and J. Stähler: Right On Time: Ultrafast Charge Separation Before Hybrid Exciton Formation. Advanced Science 2403765 (2024).
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Greten, L., R. Salzwedel, T. Göde, D. Greten, S. Reich, S. Hughes, M. Selig and A. Knorr: Strong Coupling of Two-Dimensional Excitons and Plasmonic Photonic Crystals: Microscopic Theory Reveals Triplet Spectra. ACS Photonics 11 (4), 1396–1411 (2024).
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Grigorev, P., L. Frérot, F. Birks, A. Gola, J. Golebiowski, J. Grießer, J.L. Hörmann, A. Klemenz, G. Moras, W.G. Nöhring, J.A. Oldenstaedt, P. Patel, T. Reichenbach, L. Shenoy, M. Walter, S. Wengert, J.R. Kermode and L. Pastewka: matscipy: materials science at the atomic scale with Python. The Journal of Open Source Software (JOSS) 9 (93), 5668 (2024).
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Gückstock, O., N. Stojanovic, Y.K. Ha, T. Hagelschuer, A. Denker, G. Kourkafas, T. Seifert, T. Kampfrath and M. Gensch: Radiation hardness of ultrabroadband spintronic terahertz emitters: en-route to a space-qualified terahertz time-domain gas spectrometer. Applied Physics Letters 124 (14), 141103 (2024).
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Haase, F., E. Ortega, S. Saddeler, F. Schmidt, D. Cruz, F. Scholten, M. Rüscher, A. Martini, H. Jeon, A. Herzog, U. Hejral, E. Davis, J. Timoshenko, A. Knop-Gericke, T. Lunkenbein, S. Schulz, A. Bergmann and B. Roldan Cuenya: Role of Fe Decoration on the Oxygen Evolving State of Co3O4 Nanocatalysts. Energy & Environmental Science 17 (5), 2046–2058 (2024).
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Hannappel, T., S. Shekarabi, W. Jaegermann, E. Runge, J.P. Hofmann, R. van de Krol, M.M. May, A. Bergmann, A. Bund, C. Cierpka, C. Dreßler, F. Dionigi, D. Friedrich, M. Favaro, F. Hess, S. Krischok, M. Kurniawan, K. Lüdge, Y. Lei, A. Paszuk, B. Roldan Cuenya, P. Schaaf, R. Schmidt-Grund, W.G. Schmidt, P. Strasser, E. Unger, M.F. Vasquez Montoya, D. Wang and H. Zhang: Integration of Multijunction Absorbers and Catalysts for Efficient Solar-Driven Artificial Leaf Structures: A Physical and Materials Science Perspective. Solar RRL 8 (11), 2301047 (2024).
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Hans, A., N. Kiefer, L. Marder, C. Küstner-Wetekam, E. Heikura, N. Golchert, J.H. Viehmann, D. Cubaynes, I. Ismail, F. Trinter, P. Lablanquie, J. Palaudoux, A. Ehresmann and F. Penent: Experimental Realization of Auger Decay in the Field of a Positive Elementary Charge. Physical Review Letters 132 (20), 203002 (2024).
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Harper, A.F., T. Huss, S.S. Köcher and C. Scheurer: Tracking Li atoms in real-time with ultra-fast NMR simulations. Faraday Discussions, in press.
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