Publikationen des Fritz-Haber-Instituts (2001-)

Zeitschriftenartikel (8448)

2024
Zeitschriftenartikel
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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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, im Druck.
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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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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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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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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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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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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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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, 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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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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Frenzel, M., J. Urban, L. Nest, T. Kampfrath, M.S. Spencer und 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 und 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. und 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 und 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 und 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 und 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 und 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 und 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 und 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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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 und 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., K. Iwanowski, W.C. Witt, M.C. Payne und M. Simoncelli: Vibrational and thermal properties of amorphous alumina from first principles. Physical Review Materials 8 (4), 043601 (2024).
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Heenen, H., H.S. Pillai, K. Reuter und V.J. Bukas: Exploring mesoscopic mass transport effects on electrocatalytic selectivity. Nature Catalysis, im Druck.
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Hermann, K.: Nanoparticles with cubic symmetry: classification of polyhedral shapes. Journal of Physics: Condensed Matter 36 (4), 045303 (2024).
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Herzog, A., M. Lopez-Luna, H. Jeon, C. Rettenmaier, P. Grosse, A. Bergmann und 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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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 und 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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Hörmann, N., S. Beinlich und 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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Hu, X., K.S. Amin, M. Schneider, C. Lim, D. Salahub und 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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Hübner, J., L. Lucchetti, H.N. Nong, B. Paul, M. Kroschel, J. Kang, D. Teschner, S. Behrens, F. Studt, A. Knop-Gericke, S. Siahrostami und 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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Hursán, D., J. Timoshenko, E. Ortega, H. Jeon, M. Rüscher, A. Herzog, C. Rettenmaier, S.W. Chee, A. Martini, D. Koshy und 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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Ibrahim, M.A.E., X. Liu und J. Pérez-Ríos: Spectroscopic constants from atomic properties: a machine learning approach. Digital Discovery 3 (1), 34–50 (2024).
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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 und L. Nádvorník: Accessing Ultrafast Spin-Transport Dynamics in Copper Using Broadband Terahertz Spectroscopy. Physical Review Letters 132 (22), 226703 (2024).
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Kießling, R., M. Wolf und 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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Kim, L.Y., D.W. Kang, S. Park, S. Lim, J. Kim, W. Schöllkopf und B.S. Zhao: Diffractive mirrors for neutral-atom matter-wave optics. Faraday Discussions, im Druck.
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Kley, C.: In situ nanoscale mapping of electrical and catalytic properties. National Science Review 11, nwae202 (2024).
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Klokishner, S., J. Melsheimer, F.C. Jentoft und 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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Koch, G., G. Bellini, F. Girgsdies, M. Hävecker, S. Carey, O. Timpe, T. Götsch, T. Lunkenbein, G. Auffermann, A. Tarasov, R. Schlögl und A. Trunschke: Structural Analysis and Redox Properties of Oxygen-“Breathing” A(Mn1–xCux)O3 (A = La, Pr) Perovskites. Chemistry of Materials 36 (11), 5388–5404 (2024).
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Kontodimas, V., M. Yaman, K. Greis, M. Lettow, K. Pagel und M. Marianski: Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes. Physical Chemistry Chemical Physics 26 (19), 14160–14170 (2024).
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