Publications by the Fritz Haber Institute (2001-)
Journal Article (8350)
2024
Journal Article
M. Lopez Luna, F. Yang, A. Yoon, , , 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
Bi, S., C. Carbogno, 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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F. Schmidt, F. Girgsdies, , , , , , , , , R. Schlögl, T. Lunkenbein, and : Highly loaded bimetallic iron-cobalt catalysts for hydrogen release from ammonia. Nature Communications 15 (1), 871 (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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D. Cruz, , , , and : Microporous Sulfur-Carbon Materials with Extended Sodium Storage Window. Advanced Science 2024, 2310196 (2024).
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G. Carini, , G. Álvarez-Pérez, , , , S. Wasserroth, M. Wolf, , A. Paarmann and : 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 : Electronic band structure and thermoelectric properties of ternary SnSxSe2-x (x = 0,1,2). Materials Today Communications 38, 107483 (2024).
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S. Wengert, and : matscipy: materials science at the atomic scale with Python. The Journal of Open Source Software (JOSS) 9 (93), 5668 (2024).
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Haase, F., E. Ortega, , 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, , 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).
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Hu, X., , M. Schneider, , 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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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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X. Liu and : 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).
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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, in press.
Journal Article
F. Trinter, , , , , , , , , , , , , , and : 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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Miyazaki, R., , , 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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H. Seiler, , and : 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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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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Nicholson, C.W., , , , , , , , and : Gap collapse and flat band induced by uniaxial strain in 1T−TaS2. Physical Review B 109 (3), 035167 (2024).
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A. Shiotari, , and : Sub-Tip-Radius Near-Field Interactions in Nano-FTIR Vibrational Spectroscopy on Single Proteins. Nano Letters, in press.
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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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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, , M. Rüscher, H. Jeon, D. Kordus, M. Lopez-Luna, S. Kühl, U. Hejral, E. Davis, S.W. Chee, J. Timoshenko, , 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.
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E. Padilla, , R. Thomas, S. Truppe, G. Meijer, 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.
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, in press.
Journal Article
M. Boniface, B. Roldan Cuenya, T. Lunkenbein, , , , and : Engineering ORR Electrocatalysts from Co8Pt4 Carbonyl Clusters via ZIF-8 Templating. ChemElectroChem 11 (5), e202300476 (2024).
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Tanda Bonkano, B., S. Palato, , S. Kovalenko, P. Schwendke, , , , 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., , R. Mom, P. Zeller, , 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
H. Heenen, , and : 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).
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M. Mirahmadi and : On the role of non-additive interactions in three-body recombination. Physical Chemistry Chemical Physics 26 (9), 7264–7268 (2024).
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G.S. Michelitsch, K. Reuter, , and : Adsorption, Single-Molecule Manipulation, and Self-Assembly of Borazine on Ag(111). Advanced Materials Interfaces 11 (4), 2300774 (2024).
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J. Timoshenko, , , , , , , , , , , , B. Roldan Cuenya, and : Selective and energy-efficient electrosynthesis of ethylene from CO2 by tuning the valence of Cu catalysts through aryl diazonium functionalization. Nature Energy, in press.
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R. Farra, M.G. Willinger and : Structural and chemical transformations of CuZn alloy nanoparticles under reactive redox atmospheres: an in situ TEM study. Nano Research, in press.
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A. Hammud, , , T. Lunkenbein and : Correlative microscopy and monitoring of segregation processes in optoelectronic semiconductor materials and devices. Journal of Applied Physics 133 (12), 121101 (2023).
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L.C. Tanase, M. Prieto, L.de S. Caldas, A. Tiwari, , , , , T. Schmidt, and : Surface charge dynamics on air-exposed ferroelectric Pb(Zr,Ti)O3(001) thin films. Nanoscale 15 (31), 13062–13075 (2023).
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Journal Article
Akkoush, A., 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 2300180 (2023).
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B. Winter and : The Metal-Oxide Nanoparticle-Aqueous Solution Interface Studied by Liquid-Microjet Photoemission. Accounts of Chemical Research 56 (13), 1687–1697 (2023).
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K. Pagel, and : Papain-Based Solubilization of Decellularized Extracellular Matrix for the Preparation of Bioactive, Thermosensitive Pregels. Biomacromolecules 24 (12), 5620–5637 (2023).
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A. Herzog, , A. Bergmann, B. Roldan Cuenya and : Atomic-scale surface restructuring of copper electrodes under CO2 electroreduction conditions. Nature Catalysis 6 (9), 837–846 (2023).
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B. Alkan, , , , , and : Spray-Flame Synthesis of LaFexCo1-xO3 (x = 0.2, 0.3) Perovskite Nanoparticles for Oxygen Evolution Reaction in Water Splitting: Effect of Precursor Chemistry (Acetates and Nitrates). The Journal of Physical Chemistry A 127 (11), 2564–2576 (2023).
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Anníes, S., C. Scheurer and C. Panosetti: The intrinsic electrostatic dielectric behaviour of graphite anodes in Li-ion batteries-Across the entire functional range of charge. Electrochimica Acta 444, 141966 (2023).
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Antonyshyn, I., , , , , , , , and : Al-Pt intermetallic compounds: HAXPES study. Physical Chemistry Chemical Physics 25 (45), 31137–31145 (2023).