Publications

Fritz Haber Institute of the Max Planck Society

Journal Article (8645)

2023

Journal Article

Velasco Vélez, J., J. Poon, D. Gao, C.-H. Chuang, A. Bergmann, T. Jones, S.-C. Haw, J.-M. Chen, E. Carbonio, R. Mom, D. Ivanov, R. Arrigo, B. Roldan Cuenya, A. Knop-Gericke and R. Schlögl: Cationic Copper Species Stabilized by Zinc during the Electrocatalytic Reduction of CO₂ Revealed by In Situ X-Ray Spectroscopy. Advanced Sustainable Systems 7 (5), 2200453 (2023).

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Vinogradova, O.V., K. Reuter and V.J. Bukas: Trends of Pd₃Au(111) Alloy Surface Segregation in Oxygen, Carbon, and Nitrogen Environments. The Journal of Physical Chemistry C 127 (45), 22060–22066 (2023).

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Vondrák, M., K. Reuter and J. Margraf: q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics 159 (5), 054109 (2023).

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Wang, Y., M. Mirahmadi, A.A. Elkamshishy and J. Pérez-Ríos: Hyperradial Distribution Function of Few-Body Problems: A New Arena for Extreme Value Theory. Few-Body Systems 64 (1), 6 (2023).

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Wartner, G., D. Hein, A. Bergmann, R. Wendt, B. Roldan Cuenya and R. Seidel: Insights into the electronic structure of Fe-Ni thin-film catalysts during oxygen evolution reaction using operando resonant Photoelectron Spectroscopy. Journal of Materials Chemistry A 11 (15), 8066–8080 (2023).

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Windeck, H., F. Berger and J. Sauer: Spectroscopic Signatures of Internal Hydrogen Bonds of Brønsted-Acid Sites in the Zeolite H-MFI. Angewandte Chemie International Edition 62 (25), e202303204 (2023).

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Winter, B., S. Thürmer and I. Wilkinson: Absolute Electronic Energetics and Quantitative Work Functions of Liquids from Photoelectron Spectroscopy. Accounts of Chemical Research 56 (2), 77–85 (2023).

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Wright, S., M. Doppelbauer, S. Hofsäss, H.C. Schewe, B.G. Sartakov, G. Meijer and S. Truppe: Cryogenic Buffer Gas beams of AlF, CaF, MgF, YbF, Al, Ca, Yb and NO - a comparison. Molecular Physics 121 (17-18), e2146541 (2023).

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Xian, R.P., V. Stimper, M. Zacharias, M.R. Dendzik, S. Dong, S. Beaulieu, B. Schölkopf, M. Wolf, L. Rettig, C. Carbogno, S. Bauer and R. Ernstorfer: A machine learning route between band mapping and band structure. Nature Computational Science 3 (1), 101–114 (2023).

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Yang, F., M. Lopez-Luna, F. Haase, D. Escalera Lopez, A. Yoon, A. Kosari, M. Porcu, A. Bergmann, B. Roldan Cuenya and S.W. Chee: Tracking the Incorporation of Fe into NiO Electrocatalysts during Reaction with Liquid Phase Electron Microscopy and Time-Resolved Elemental Mapping. Microscopy and Microanalysis 29 (Suppl 1), 1302–1303 (2023).

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Yang, F., M. Lopez-Luna, F. Haase, D. Escalera Lopez, A. Yoon, M. Rüscher, C. Rettenmaier, H. Jeon, E. Ortega, J. Timoshenko, A. Bergmann, S.W. Chee and B. Roldan Cuenya: Spatially and Chemically Resolved Visualization of Fe Incorporation into NiO Octahedra during the Oxygen Evolution Reaction. Journal of the American Chemical Society 145 (39), 21465–21474 (2023).

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Yoo, S.-H., L.S. Aota, S. Shin, A.A. El-Zoka, P.W. Kang, Y. Lee, H. Lee, S.-H. Kim and B. Gault: Dopant Evolution in Electrocatalysts after Hydrogen Oxidation Reaction in an Alkaline Environment. ACS Energy Letters 8 (8), 3381–3386 (2023).

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Yubero Valdivielso, D., C. Kerpal, W. Schöllkopf, G. Meijer and A. Fielicke: IR spectra and structures of saturated ruthenium cluster carbonyl cations Ru_n(CO)_m⁺ (n=1-6). Dalton Transactions 52 (29), 9929–9939 (2023).

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Zhan, C., J. Yi, S. Hu, X.-G. Zhang, D.-Y. Wu and Z.-Q. Tian: Plasmon-mediated chemical reactions. Nature Reviews Methods primers 3 (1), 12 (2023).

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Zhang, D., H. Li, H. Lu, Z. Yin, Z. Fusco, A. Riaz, K. Reuter, K. Catchpole and S. Karuturi: Unlocking the performance of ternary metal (hydro)oxide amorphous catalysts via data-driven active-site engineering. Energy & Environmental Science 16 (11), 5065–5075 (2023).

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Zhang, X., Z.-K. Han, L. Xu, H. Xu, H. Ni, X. Hu, H. Zhou, Y. Zou and J. Wang: Evolution of precipitate and precipitate/matrix interface in Al-Zn-Mg-Cu (-Ag) alloys. Journal of Materials Science & Technology 138, 157–170 (2023).

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Zheng, Y., A.S. Petersen, H. Wan, R. Hübner, J. Zhang, J. Wang, H. Qi, Y. Ye, C. Liang, J. Yang, Z. Cui, Y. Meng, Z. Zheng, J. Rossmeisl and W. Liu: Scalable and Controllable Synthesis of Pt-Ni Bunched-Nanocages Aerogels as Efficient Electrocatalysts for Oxygen Reduction Reaction. Advanced Energy Materials 13 (20), 2204257 (2023).

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Zhong, Y., X. Hu, D. Sarker, Q. Xia, L. Xu, C. Yang, Z.-K. Han, S.V. Levchenko and J. Cui: Data analytics accelerates the experimental discovery of new thermoelectric materials with extremely high figure of merit. Journal of Materials Chemistry A 11 (35), 18651–18659 (2023).

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2022

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Aggoune, W., A. Eljarrat, D. Nabok, K. Irmscher, M. Zupancic, Z. Galazka, M. Albrecht, C. Koch and C. Draxl: A consistent picture of excitations in cubic BaSnO₃ revealed by combining theory and experiment. Communications Materials 3, 12 (2022).

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Ahsan, M.A., T. He, J.C. Noveron, K. Reuter, A.R. Puente-Santiago and R. Luque: Low-dimensional heterostructures for advanced electrocatalysis: an experimental and computational perspective. Chemical Society Reviews 51 (3), 812–828 (2022).

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Akay, Ö., J. Poon, C. Robertson, F.F. Abdi, B. Roldan Cuenya, M. Giersig and K. Brinkert: Releasing the Bubbles: Nanotopographical Electrocatalyst Design for Efficient Photoelectrochemical Hydrogen Production in Microgravity Environment. Advanced Science 9 (8), 2105380 (2022).

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Arrigo, R., R. Blume, A.I. Large, J. Velasco Vélez, M. Hävecker, A. Knop-Gericke and G. Held: Dynamics over a Cu-graphite electrode during the gas-phase CO₂ reduction investigated by APXPS. Faraday Discussions 236, 126–140 (2022).

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Arrigo, R., R. Blume, V. Streibel, C. Genovese, A. Roldan, M.E. Schuster, C. Ampelli, S. Perathoner, J. Velasco Vélez, M. Hävecker, A. Knop-Gericke, R. Schlögl and G. Centi: Dynamics at Polarized Carbon Dioxide-Iron Oxyhydroxide Interfaces Unveil the Origin of Multicarbon Product Formation. ACS Catalysis 12 (1), 411–430 (2022).

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Balos, V., T. Garling, A. Diaz Duque, B. John, M. Wolf and M. Thämer: Phase-Sensitive Vibrational Sum and Difference Frequency-Generation Spectroscopy Enabling Nanometer-Depth Profiling at Interfaces. The Journal of Physical Chemistry C 126 (26), 10818–10832 (2022).

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Balos, V., N.K. Kaliannan, H. Elgabarty, M. Wolf, T.D. Kühne and M. Sajadi: Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry 14 (9), 1031–1037 (2022).

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Barreto, J., R. Caetano, M.I. Ramos, A. Alí, G. Félix, E. Annese, N. Nilius, H.-J. Freund, B.S. Archanjo, C.A. Achete, P.S. Bagus and F. Stavale: Core-level binding energy shifts between interior, terrace and edge atoms in MnO(001) thin films. Surface Science 725, 122159 (2022).

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Bauer, M.N., M.I.J. Probert and C. Panosetti: Systematic Comparison of Genetic Algorithm and Basin Hopping Approaches to the Global Optimization of Si(111) Surface Reconstructions. The Journal of Physical Chemistry A 126 (19), 3043–3056 (2022).

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Beinlich, S., N. Hörmann and K. Reuter: Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes? ACS Catalysis 12 (10), 6143–6148 (2022).

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Belthle, K.S., T. Beyazay, C. Ochoa-Hernández, R. Miyazaki, L. Foppa, W.F. Martin and H. Tüysüz: Effects of Silica Modification (Mg, Al, Ca, Ti, and Zr) on Supported Cobalt Catalysts for H₂-Dependent CO₂ Reduction to Metabolic Intermediates. Journal of the American Chemical Society 144 (46), 21232–21243 (2022).

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Bierhance, G., A. Markou, O. Gückstock, S.M. Rouzegar, Y. Behovits, A. Chekhov, M. Wolf, T. Seifert, C. Felser and T. Kampfrath: Spin-voltage-driven efficient terahertz spin currents from the magnetic Weyl semimetals Co₂MnGa and Co₂MnAl. Applied Physics Letters 120 (8), 082401 (2022).

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Boeri, L., R.G. Hennig, P.J. Hirschfeld, G. Profeta, A. Sanna, E. Zurek, W.E. Pickett, M. Amsler, R. Dias, M. Eremets, C. Heil, R. Hemley, H. Liu, Y. Ma, C. Pierleoni, A. Kolmogorov, N. Rybin, D. Novoselov, V.I. Anisimov, A.R. Oganov, C.J. Pickard, T. Bi, R. Arita, I. Errea, C. Pellegrini, R. Requist, E.K.U. Gross, E.R. Margine, S.R. Xie, Y. Quan, A. Hire, L. Fanfarillo, G.R. Stewart, J.J. Hamlin, V. Stanev, R.S. Gonnelli, E. Piatti, D. Romanin, D. Daghero and R. Valenti: The 2021 Room-Temperature Superconductivity Roadmap. Journal of Physics: Condensed Matter 34 (18), 183002 (2022).

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Boix, V., W. Xu, G. D’Acunto, J. Stubbe, T. Gallo, M.D. Strømsheim, S. Zhu, M. Scardamaglia, A. Shavorskiy, K. Reuter, M. Andersen and J. Knudsen: Graphene as an Adsorption Template for Studying Double Bond Activation in Catalysis. The Journal of Physical Chemistry C 126 (33), 14116–14124 (2022).

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Boll, R., J.M. Schäfer, B. Richard, K. Fehre, G. Kastirke, Z. Jurek, M.S. Schöffler, M.M. Abdullah, N. Anders, T.M. Baumann, S. Eckart, B. Erk, A.D. Fanis, R. Dörner, S. Grundmann, P. Grychtol, A. Hartung, M. Hofmann, M. Ilchen, L. Inhester, C. Janke, R. Jin, M. Kircher, K. Kubicek, M. Kunitski, X. Li, T. Mazza, S. Meister, N. Melzer, J. Montano, V. Music, G. Nalin, Y. Ovcharenko, C. Passow, A. Pier, N. Rennhack, J. Rist, D.E. Rivas, D. Rolles, I. Schlichting, L.P.H. Schmidt, P. Schmidt, J. Siebert, N. Strenger, D. Trabert, F. Trinter, I. Vela-Perez, R. Wagner, P. Walter, M. Weller, P. Ziolkowski, S.-K. Son, A. Rudenko, M. Meyer, R. Santra and T. Jahnke: X-ray multiphoton-induced Coulomb explosion images complex single molecules. Nature Physics 18 (4), 423–428 (2022).

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Bowker, M., S. DeBeer, N.F. Dummer, G.J. Hutchings, M. Scheffler, F. Schüth, S.H. Taylor and H. Tüysüz: Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck-Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT). Angewandte Chemie International Edition 61 (50), e202209016 (2022).

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Bowker, M., S. DeBeer, N.F. Dummer, G.J. Hutchings, M. Scheffler, F. Schüth, S.H. Taylor and H. Tüysüz: Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck-Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT). Angewandte Chemie 134 (50), e202209016 (2022).

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Brooks, A., S.J. Jenkins, S. Wrabetz, J. McGregor and M. Sacchi: The dehydrogenation of butane on metal-free graphene. Journal of Colloid and Interface Science 619, 377–387 (2022).

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Brösigke, G., J.-U. Repke, R. Schomäcker and S. Matera: The closer the better? Theoretical assessment of the impact of catalytic site separation for bifunctional core-shell catalyst particles. Chemical Engineering Journal 446 (1), 136891 (2022).

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Burson, K.M., H.J. Yang, D.S. Wall, T. Marsh, Z. Yang, D. Kuhness, M. Brinker, L. Gura, M. Heyde, W.-D. Schneider and H.-J. Freund: Mesoscopic Structures and Coexisting Phases in Silica Films. The Journal of Physical Chemistry C 126 (7), 3736–3742 (2022).

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Carbogno, C., K.S. Thygesen, B. Bieniek, C. Draxl, L.M. Ghiringhelli, A. Gulans, O.T. Hofmann, K.W. Jacobsen, S. Lubeck, J.J. Mortensen, M. Strange, E. Wruss and M. Scheffler: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022).

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Carlomagno, I., P. Zeller, M. Amati, G. Aquilanti, E. Prenesti, G. Marussi, G. Crosera and M. Adami: Combining synchrotron radiation techniques for the analysis of gold coins from the Roman Empire. Scientific Reports 12 (1), 15919 (2022).

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Chakraborty, A., T. Brumme, S. Schmahl, H. Weiske, C. Baldauf and K.R. Asmis: Impact of anion polarizability on ion pairing in microhydrated salt clusters. Chemical Science 13 (44), 13187–13200 (2022).

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Chee, S.W. and B. Roldan Cuenya: 2022 Roadmap on Low Temperature Electrochemical CO₂ Reduction: Mechanistic insight into the electrocatalytic reduction of CO₂ via operando spectroscopy and microscopy methods. JPhys Energy 4 (4), 042003 (2022).

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Chen, D., M. Barreau, S. Turczyniak-Surdacka c, K. Sobczak, M. Strawski, A.L.G.L. Salle, A. Efimenko, D. Teschner, C. Petit and S. Zafeiratos: Ceria nanoparticles as promoters of CO₂ electroreduction on Ni/YSZ: An efficient preparation strategy and insights into the catalytic promotion mechanism. Nano Energy 101, 107564 (2022).

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supplementary-material

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Chen, K., C. Kunkel, K. Reuter and J. Margraf: Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery 1 (2), 147–157 (2022).

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Cherasse, M., J. Dong, G. Trippé-Allard, E. Deleporte, D. Garrot, S.F. Maehrlein, M. Wolf, Z. Chen, E. Papalazarou, M. Marsi, J.-P. Rueff, A. Taleb-Ibrahimi and L. Perfetti: Electron Dynamics in Hybrid Perovskites Reveal the Role of Organic Cations on the Screening of Local Charges. Nano Letters 22 (5), 2065–2069 (2022).

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Choudhury, S.H., Y. Ding, Y. Yi, C. Rohner, W. Frandsen, T. Lunkenbein, M. Greiner, R. Schlögl and S. Heumann: Oxidation Behavior of Glassy Carbon in Acidic Electrolyte. ChemElectroChem 9 (20), e202200637 (2022).

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Cirera, B., Y. Litman, C. Lin, A. Akkoush, A. Hammud, M. Wolf, M. Rossi and T. Kumagai: Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation. Nano Letters 22 (6), 2170–2176 (2022).

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Cirera, B., M. Wolf and T. Kumagai: Joule Heating in Single-Molecule Point Contacts Studied by Tip-Enhanced Raman Spectroscopy. ACS Nano 16 (10), 16443–16451 (2022).

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Codeço, C.F.S., A. Klyushin, E. Carbonio, A. Knop-Gericke, R. Schlögl, T. Jones and T.C.R. Rocha: Insights into the electronic structure of hydroxyl on Ag(110) under near ambient conditions. Physical Chemistry Chemical Physics 24 (15), 8832–8838 (2022).

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Credidio, B., M. Pugini, S. Malerz, F. Trinter, U. Hergenhahn, I. Wilkinson, S. Thürmer and B. Winter: Quantitative electronic structure and work-function changes of liquid water induced by solute. Physical Chemistry Chemical Physics 24 (3), 1310–1325 (2022).

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