Publications by the Fritz Haber Institute (2001-)

Journal Article (8355)

2024
Journal Article
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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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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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 towards Ammonia using Cu2O Nanocubes: Active Species and Reaction Mechanisms. Journal of the American Chemical Society, in press.
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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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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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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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).
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).
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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Eibenberger Arias, S.: Controlling the Internal States of Chiral Molecules. Bunsen-Magazin 2024 (1), 37–40 (2024).
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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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).
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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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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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).
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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Hermann, K.: Nanoparticles with cubic symmetry: classification of polyhedral shapes. Journal of Physics: Condensed Matter 36 (4), 045303 (2024).
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).
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).
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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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).
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).
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, in press.
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).
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).
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).
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).
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, in press.
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).
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).
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.
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).
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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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).
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.
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).
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.
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).
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.
Journal Article
Schneider, P.M., K.L. Kollmannsberger, C. Cesari, R. Khare, M. Boniface, B. Roldan Cuenya, T. Lunkenbein, M. Elsner, S. Zacchini, A.S. Bandarenka, J. Warnan and R.A. Fischer: Engineering ORR Electrocatalysts from Co8Pt4 Carbonyl Clusters via ZIF-8 Templating. ChemElectroChem 11 (5), e202300476 (2024).
Journal Article
Tanda Bonkano, B., S. Palato, J. Krumland, S. Kovalenko, P. Schwendke, M. Guerrini, Q. Li, X. Zhu, C. Cocchi and J. Stähler: Evidence for Hybrid Inorganic–Organic Transitions at the WS2/Terrylene Interface. Physica Status Solidi A 221 (1), 230034 (2024).
Journal Article
Velasco Vélez, J., D. Bernsmeier, R. Mom, P. Zeller, Y. Shao-Horn, B. Roldan Cuenya, A. Knop-Gericke, R. Schlögl and T. Jones: Iridium oxide coordinatively unsaturated active sites govern the electrocatalytic oxidation of water. Advanced Energy Materials, in press.
Journal Article
Vijay, S., H. Heenen, A.R. Singh, K. Chan and J. Voss: Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models. Journal of Computational Chemistry 45 (9), 546–551 (2024).
Journal Article
Wang, W., X. Liu and J. Pérez-Rios: AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization. Molecules 29 (1), 222 (2024).
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Wang, Y., M. Mirahmadi and J. Pérez-Ríos: On the role of non-additive interactions in three-body recombination. Physical Chemistry Chemical Physics 26 (9), 7264–7268 (2024).
Journal Article
Weiss, T., A. Baklanov, G.S. Michelitsch, K. Reuter, M. Schwarz, M. Garnica and W. Auwärter: Adsorption, Single-Molecule Manipulation, and Self-Assembly of Borazine on Ag(111). Advanced Materials Interfaces 11 (4), 2300774 (2024).
Journal Article
Wu, H., L. Huang, J. Timoshenko, K. Qi, W. Wang, J. Liu, Y. Zhang, S. Yang, E. Petit, V. Flaud, J. Li, C. Salameh, P. Miele, L. Lajaunie, B. Roldan Cuenya, D. Rao and D. Voiry: Selective and energy-efficient electrosynthesis of ethylene from CO2 by tuning the valence of Cu catalysts through aryl diazonium functionalization. Nature Energy, in press.
Journal Article
Xu, W., E. Diesen, T. He, K. Reuter and J. Margraf: Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society 146 (11), 7698–7707 (2024).
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Yue, S., Q. Li, C. Zeng, A. Klyushin, R. Farra, M.G. Willinger and X. Huang: Structural and chemical transformations of CuZn alloy nanoparticles under reactive redox atmospheres: an in situ TEM study. Nano Research, in press.
Journal Article
Zhang, P., J. Fan, Y. Wang, Y. Dang, S. Heumann and Y. Ding: Insights into the role of defects on the Raman spectroscopy of carbon nanotube and biomass-derived carbon. Carbon 222, 118998 (2024).
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