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

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

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

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, in press.

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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

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

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

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

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. Vasquez Montoya, D. Wang and H. Zhang: Integration of multi-junction absorbers and catalysts for efficient solar-driven artificial leaf structures: a physical and materials science perspective. Solar RRL, 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 the Role of Hydroxide and CO Species for an Enhanced Ethanol Selectivity during Pulsed CO₂ Electroreduction. Nature Communications, in press.

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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, 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

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

Klokishner, S., J. Melsheimer, F.C. Jentoft and R. Schlögl: Correction: Optical bands of dodecanuclear compounds H₄PVMo₁₁O₄₀∙yH₂O with Keggin structure. Semiclassical vibronic model. Physical Chemistry Chemical Physics 26 (5), 4766–4766 (2024).

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Journal Article

Kordus, D., S. Widrinna, J. Timoshenko, M. Lopez-Luna, C. Rettenmaier, S.W. Chee, E. Ortega, O. Karslıoğlu, S. Kühl and B. Roldan Cuenya: Enhanced Methanol Synthesis from CO₂ Hydrogenation Achieved by Tuning the Cu-ZnO Interaction in ZnO/Cu₂O Nanocube Catalysts Supported on ZrO₂ and SiO₂. Journal of the American Chemical Society 146 (12), 8677–8687 (2024).

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Journal Article

Kuraoka, T., S. Goto, M. Kanno, S. Díaz-Tendero, J. Reino-González, F. Trinter, A. Pier, L. Sommerlad, N. Melzer, O.D. McGinnis, J. Kruse, T. Wenzel, T. Jahnke, H. Xue, N. Kishimoto, K. Yoshikawa, Y. Tamura, F. Ota, K. Hatada, K. Ueda and F. Martín: Tracing Photoinduced Hydrogen Migration in Alcohol Dications from Time-Resolved Molecular-Frame Photoelectron Angular Distributions. The Journal of Physical Chemistry A 128 (7), 1241–1249 (2024).

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Journal Article

Lee, J.H., J. Bischoff, A.O. Hernandez-Castillo, E. Abdiha, B.G. Sartakov, G. Meijer and S. Eibenberger: The influence of microwave pulse conditions on enantiomer-specific state transfer. New Journal of Physics 26 (3), 033015 (2024).

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research-data

Journal Article

Miyazaki, R., K.S. Belthle, H. Tüysüz, L. Foppa and M. Scheffler: Materials Genes of CO₂ Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data. Journal of the American Chemical Society 146 (8), 5433–5444 (2024).

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Journal Article

Mohseni, M., I.A. Sarsari, S. Karbasizadeh, P. Udvarhelyi, Q. Hassanzada, T. Ala-Nissila and A. Gali: Vacancy-related color centers in two-dimensional silicon carbide monolayers. Physical Review Materials, in press.

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Journal Article

Müller, J., M. Heyl, T. Schultz, K. Elsner, M. Schloz, S. Rühl, H. Seiler, N. Koch, E.J.W. List-Kratochvil and C.T. Koch: Probing crystallinity and grain structure of 2D materials and 2D-like van der Waals heterostructures by low-voltage electron diffraction. Physica Status Solidi A 221 (1), 2300148 (2024).

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Journal Article

Müller, M.: Imaging surfaces at the space-time limit: New perspectives of time-resolved scanning tunneling microscopy for ultrafast surface science. Progress in Surface Science 99 (1), 100727 (2024).

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Journal Article

Murphy, E., B. Sun, M. Rüscher, Y. Liu, W. Zang, S. Guo, U. Hejral, Y. Huang, A. Ly, I.V. Zenyuk, X. Pan, J. Timoshenko, B. Roldan Cuenya, E.D. Spoerke and P. Atanassov: Synergizing Fe₂O₃ nanoparticles on single atom Fe-N-C for nitrate reduction to ammonia at industrial current densities. Advanced Materials, in press.

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Journal Article

Nemirovich, T., B. Young, K. Brezina, P.E. Mason, R. Seidel, D. Stemer, B. Winter, P. Jungwirth, S.E. Bradforth and H.C. Schewe: Stability and Reactivity of Aromatic Radical Anions in Solution with Relevance to Birch Reduction. Journal of the American Chemical Society 146 (12), 8043–8057 (2024).

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Journal Article

Nguyen, K.-L.C., J.P. Bruce, A. Yoon, J.J. Navarro, F. Scholten, F. Landwehr, C. Rettenmaier, M. Heyde and B. Roldan Cuenya: The Influence of Mesoscopic Surface Structure on the Electrocatalytic Selectivity of CO₂ Reduction with UHV-Prepared Cu(111) Single Crystals. ACS Energy Letters 9 (2), 644–652 (2024).

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Journal Article

Nicholson, C.W., F. Petocchi, B. Salzmann, C. Witteveen, M. Rumo, G. Kremer, O. Ivashko, F.O. von Rohr, P. Werner and C. Monney: Gap collapse and flat band induced by uniaxial strain in 1T−TaS₂. Physical Review B 109 (3), 035167 (2024).

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Journal Article

Nishida, J., A. Otomo, T. Koitaya, A. Shiotari, T. Minato, R. Iino and T. Kumagai: Sub-Tip-Radius Near-Field Interactions in Nano-FTIR Vibrational Spectroscopy on Single Proteins. Nano Letters, in press.

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Journal Article

Peng, Y., C. Zhan, H. Jeon, W. Frandsen, B. Roldan Cuenya and C. Kley: Organic Thin Films Enable Retaining the Oxidation State of Copper Catalysts during CO₂ Electroreduction. ACS Applied Materials and Interfaces 16 (5), 6562–6568 (2024).

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Journal Article

Raschke, M.B., M. Schubert, P. Narang and A. Paarmann: Publisher's Note: “Optical nanoprobe imaging and spectroscopy” [Appl. Phys. Lett. 123, 230401 (2023)]. Applied Physics Letters 124 (1), 019901 (2024).

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Journal Article

Rettenmaier, C., A. Herzog, D. Casari, M. Rüscher, H. Jeon, D. Kordus, M. Lopez-Luna, S. Kühl, U. Hejral, E. Davis, S.W. Chee, J. Timoshenko, D.T.L. Alexander, A. Bergmann and B. Roldan Cuenya: Operando insights into correlating CO coverage and Cu-Au alloying with the selectivity of Au NP-decorated Cu₂O nanocubes during the electrocatalytic CO₂ reduction. EES Catalysis 2 (1), 311–323 (2024).

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Journal Article

Rodellar, C.G., J.M. Gisbert Gonzalez, F.J. Sarabia, B. Roldan Cuenya and S. Oener: Ion solvation kinetics in bipolar membranes and at electrolyte–metal interfaces. Nature Energy, in press.

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Journal Article

Röser, D., E. Padilla, B. Ohayon, R. Thomas, S. Truppe, G. Meijer, S. Stellmer and S. Wright: Hyperfine structure and isotope shifts of the (4s²)¹S₀→(4s4p)¹P₁ transition in atomic zinc. Physical Review A 109 (1), 012806 (2024).

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Journal Article

Safferthal, M., L. Bechtella, A. Zappe, G.M. Vos and K. Pagel: Labeling of Mucin-Type O-Glycans for Quantification Using Liquid Chromatography and Fluorescence Detection. ACS Measurement Science Au, in press.

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Journal Article

Sandoval Diaz, L., D. Cruz, M. Vuijk, G. Ducci, M. Hävecker, W. Jiang, M. Plodinec, A. Hammud, D. Ivanov, T. Götsch, K. Reuter, R. Schlögl, C. Scheurer, A. Knop-Gericke and T. Lunkenbein: Metastable nickel-oxygen species modulate rate oscillations during dry reforming of methane. Nature Catalysis 7, 161–171 (2024).

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Journal Article

Schintke, F., K. Belhajjame, N.D. Mecquenem, D. Frantz, V.E. Guarino, M. Hilbrich, F. Lehmann, P. Missier, R. Sattler, J.A. Sparka, D. Speckhard, H. Stolte, A.D. Vu and U. Leser: Validity constraints for data analysis workflows. Future Generation Computer Systems 157, 82–97 (2024).

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Journal Article

Schmahl, S., F. Horn, J. Jin, H. Westphal, D. Belder and K.R. Asmis: Online-Monitoring of the Enantiomeric Ratio in Microfluidic Chip Reactors Using Chiral Selector Ion Vibrational Spectroscopy. ChemPhysChem, in press.

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