Publications by the Fritz Haber Institute (2001-)

Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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, in press.

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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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

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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

Ghafari, A. and C. Janowitz: Electronic band structure and thermoelectric properties of ternary SnS_xSe_2-x (x = 0,1,2). Materials Today Communications 38, 107483 (2024).

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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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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Journal Article

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 2301047 (2024).

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Journal Article

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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Journal Article

Harper, A.F., K. Iwanowski, W.C. Witt, M.C. Payne and M. Simoncelli: Vibrational and thermal properties of amorphous alumina from first principles. Physical Review Materials 8 (4), 043601 (2024).

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Journal Article

Heenen, H., H.S. Pillai, K. Reuter and V.J. Bukas: Exploring mesoscopic mass transport effects on electrocatalytic selectivity. Nature Catalysis, in press.

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Journal Article

Hermann, K.: Nanoparticles with cubic symmetry: classification of polyhedral shapes. Journal of Physics: Condensed Matter 36 (4), 045303 (2024).

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Journal Article

Herzog, A., M. Lopez-Luna, H. Jeon, C. Rettenmaier, P. Grosse, A. Bergmann and B. Roldan Cuenya: Operando Raman spectroscopy uncovers hydroxide and CO species enhance ethanol selectivity during pulsed CO₂ electroreduction. Nature Communications 15, 3986 (2024).

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Journal Article

Hoek, H., T. Gerber, C. Richter, R. Dupuy, R.J. Rapf, H. Oertel, T. Buttersack, L. Trotochaud, O. Karslıoğlu, D. Goodacre, M. Blum, S.M. Gericke, C. Buechner, B. Rude, F. Mugele, K.R. Wilson and H. Bluhm: Compression of a Stearic Acid Surfactant Layer on Water Investigated by Ambient Pressure X-ray Photoelectron Spectroscopy. The Journal of Physical Chemistry B 128 (15), 3755–3763 (2024).

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Journal Article

Hörmann, N., S. Beinlich and K. Reuter: Converging Divergent Paths: Constant Charge vs Constant Potential Energetics in Computational Electrochemistry. The Journal of Physical Chemistry C 128 (13), 5524–5531 (2024).

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Journal Article

Hu, X., K.S. Amin, M. Schneider, C. Lim, D. Salahub and C. Baldauf: System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields. Journal of Chemical Theory and Computation 20 (3), 1448–1464 (2024).

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Journal Article

Hübner, J., L. Lucchetti, H.N. Nong, B. Paul, M. Kroschel, J. Kang, D. Teschner, S. Behrens, F. Studt, A. Knop-Gericke, S. Siahrostami and P. Strasser: Cation Effects on the Acidic Oxygen Reduction Reaction at Carbon Surfaces. ACS Energy Letters 9 (4), 1331–1338 (2024).

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Journal Article

Hursán, D., J. Timoshenko, E. Ortega, H. Jeon, M. Rüscher, A. Herzog, C. Rettenmaier, S.W. Chee, A. Martini, D. Koshy and B. Roldan Cuenya: Reversible Structural Evolution of Metal-Nitrogen-Doped Carbon Catalysts During CO₂ Electroreduction: An Operando X-ray Absorption Spectroscopy Study. Advanced Materials 36 (4), 2307809 (2024).

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Journal Article

Ibrahim, M.A.E., X. Liu and J. Pérez-Ríos: Spectroscopic constants from atomic properties: a machine learning approach. Digital Discovery 3 (1), 34–50 (2024).

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Journal Article

Ismail, I., L. Inhester, T. Marchenko, F. Trinter, A. Verma, A. De Fanis, A. Ferte, D.E. Rivas, D. Peng, D. Koulentianos, E. Kukk, F. Penent, G. Doumy, G. Sansone, J.D. Bozek, K. Li, L. Young, M. Ilchen, M.N. Piancastelli, M. Meyer, N. Velasquez, O. Travnikova, R. Boll, R. Guillemin, R. Dorner, R. Taieb, S. Dold, S. Carniato, T.M. Baumann, T. Mazza, Y. Ovcharenko, R. Puttner and M. Simon: Ultrafast nuclear dynamics in double-core-ionized water molecules. Physical Review A 110 (1), 013108 (2024).

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ZIP

Journal Article

Jechumtál, J., R. Rouzegar, O. Gückstock, C. Denker, W. Hoppe, Q. Remy, T. Seifert, P. Kubaščík, G. Woltersdorf, P.W. Brouwer, M. Münzenberg, T. Kampfrath and L. Nádvorník: Accessing Ultrafast Spin-Transport Dynamics in Copper Using Broadband Terahertz Spectroscopy. Physical Review Letters 132 (22), 226703 (2024).

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Journal Article

Kießling, R., M. Wolf and A. Paarmann: Spectral narrowing of a phonon resonance in time-domain sum-frequency spectroscopy. Physical Review Research 6 (1), 013066 (2024).

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Journal Article

Kim, L.Y., D.W. Kang, J.C. Lee, E. Chae, W. Schöllkopf and and B.S. Zhao: Comprehensive peak-width analysis in matter-wave diffraction under grazing incidence conditions. Physical Review A 110 (1), 013313 (2024).

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Journal Article

Kim, L.Y., D.W. Kang, S. Park, S. Lim, J. Kim, W. Schöllkopf and B.S. Zhao: Diffractive mirrors for neutral-atom matter-wave optics. Faraday Discussions, in press.

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Journal Article

Kirschbaum, C., K. Greis, A.Y. Torres-Boy, J. Riedel, S. Gewinner, W. Schöllkopf, G. Meijer, G.von Helden and K. Pagel: Studying the Intrinsic Reactivity of Chromanes by Gas-Phase Infrared Spectroscopy. Journal of the American Society for Mass Spectrometry, in press.

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Journal Article

Kley, C.: In situ nanoscale mapping of electrical and catalytic properties. National Science Review 11, nwae202 (2024).

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