Publikationen des Fritz-Haber-Instituts (2001-)

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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 und G. Centi: Dynamics at Polarized Carbon Dioxide-Iron Oxyhydroxide Interfaces Unveil the Origin of Multicarbon Product Formation. ACS Catalysis 12 (1), 411–430 (2022).

MPG.PuRe

Zeitschriftenartikel

Balos, V., T. Garling, A. Diaz Duque, B. John, M. Wolf und 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).

MPG.PuRe

Zeitschriftenartikel

Balos, V., N.K. Kaliannan, H. Elgabarty, M. Wolf, T.D. Kühne und 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).

MPG.PuRe

Zeitschriftenartikel

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 und F. Stavale: Core-level binding energy shifts between interior, terrace and edge atoms in MnO(001) thin films. Surface Science 725, 122159 (2022).

MPG.PuRe

Zeitschriftenartikel

Bauer, M.N., M.I.J. Probert und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Belthle, K.S., T. Beyazay, C. Ochoa-Hernández, R. Miyazaki, L. Foppa, W.F. Martin und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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 und R. Valenti: The 2021 Room-Temperature Superconductivity Roadmap. Journal of Physics: Condensed Matter 34 (18), 183002 (2022).

MPG.PuRe

Zeitschriftenartikel

Boix, V., W. Xu, G. D’Acunto, J. Stubbe, T. Gallo, M.D. Strømsheim, S. Zhu, M. Scardamaglia, A. Shavorskiy, K. Reuter, M. Andersen und 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).

MPG.PuRe

Zeitschriftenartikel

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 und T. Jahnke: X-ray multiphoton-induced Coulomb explosion images complex single molecules. Nature Physics 18 (4), 423–428 (2022).

MPG.PuRe

Zeitschriftenartikel

Bowker, M., S. DeBeer, N.F. Dummer, G.J. Hutchings, M. Scheffler, F. Schüth, S.H. Taylor und 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).

MPG.PuRe

Zeitschriftenartikel

Bowker, M., S. DeBeer, N.F. Dummer, G.J. Hutchings, M. Scheffler, F. Schüth, S.H. Taylor und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Full

Zeitschriftenartikel

Brösigke, G., J.-U. Repke, R. Schomäcker und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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 und M. Scheffler: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Chee, S.W. und 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. Journal of Physics: Energy 4 (4), 042003 (2022).

MPG.PuRe

Zeitschriftenartikel

Chen, D., M. Barreau, S. Turczyniak-Surdacka c, K. Sobczak, M. Strawski, A.L.G.L. Salle, A. Efimenko, D. Teschner, C. Petit und 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).

MPG.PuRe

Zeitschriftenartikel

Chen, K., C. Kunkel, K. Reuter und 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).

MPG.PuRe

Zeitschriftenartikel

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 und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Codeço, C.F.S., A. Klyushin, E. Carbonio, A. Knop-Gericke, R. Schlögl, T. Jones und 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).

MPG.PuRe

Zeitschriftenartikel

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

MPG.PuRe

Zeitschriftenartikel

Credidio, B., M. Pugini, S. Malerz, F. Trinter, U. Hergenhahn, I. Wilkinson, S. Thürmer und B. Winter: Front cover: Quantitative electronic structure and work-function changes of liquid water induced by solute. Physical Chemistry Chemical Physics 24 (3), 1205–1205 (2022).

MPG.PuRe

Zeitschriftenartikel

Cretu, M.T., M. Mirahmadi und J. Pérez-Ríos: Ion-atom-atom three-body recombination in cold hydrogen and deuterium plasmas. Physical Review A 106 (2), 023316 (2022).

MPG.PuRe

Zeitschriftenartikel

Cui, W., Y. Xu, G. Luo, Q. Zhang und Z. Li: Simultaneous catalytic oxidation of nitric oxide and elemental mercury over Cu-Fe binary oxide treated by oxygen non-thermal plasma. Fuel 330, 123895 (2022).

MPG.PuRe

Zeitschriftenartikel

Daems, N., D. Choukroun, P. Merino, C. Rettenmaier, L. Pacquets, A. Bergmann, G. Santoro, L. Vázquez, L. Martínez, B. Roldan Cuenya, J.A. Martín Gago und T. Breugelmans: Steering Hydrocarbon Selectivity in CO₂ Electroreduction over Soft-Landed CuO_x Nanoparticle-Functionalized Gas Diffusion Electrodes. ACS Applied Materials and Interfaces 14 (2), 2691–2702 (2022).

MPG.PuRe

Zeitschriftenartikel

Dasgupta, A., S. Mahesh, P. Caprioglio, Y.-H. Lin, K.-A. Zaininger, R.D.J. Oliver, P. Holzhey, S. Zhou, M.M. McCarthy, J.A. Smith, M. Frenzel, M.G. Christoforo, J.M. Ball, B. Wenger und H.J. Snaith: Visualizing Macroscopic Inhomogeneities in Perovskite Solar Cells. ACS Energy Letters 7 (7), 2311–2322 (2022).

MPG.PuRe

Zeitschriftenartikel

Debnath, S., M. Jorewitz, K.R. Asmis, F. Müller, J. Stückrath, F.A. Bischoff und J. Sauer: Infrared Photodissociation Spectroscopy of (Al₂O₃)_2-5FeO⁺: Influence of Fe-Substitution on Small Alumina Clusters. Physical Chemistry Chemical Physics 24 (35), 20913–20920 (2022).

MPG.PuRe

Full

Zeitschriftenartikel

Deimel, M., H. Prats, M. Seibt, K. Reuter und M. Andersen: Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis 12 (13), 7907–7917 (2022).

MPG.PuRe

Zeitschriftenartikel

Doppelbauer, M., S. Wright, S. Hofsäss, B.G. Sartakov, G. Meijer und S. Truppe: Hyperfine resolved optical spectroscopy of the A²Π ←X²Σ⁺ transition in MgF. The Journal of Chemical Physics 156 (13), 134301 (2022).

MPG.PuRe

Zeitschriftenartikel

Dupuy, R., J. Filser, C. Richter, R. Seidel, F. Trinter, T. Buttersack, C. Nicolas, J. Bozek, U. Hergenhahn, H. Oberhofer, B. Winter, K. Reuter und H. Bluhm: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface. Physical Chemistry Chemical Physics 24 (8), 4796–4808 (2022).

MPG.PuRe

Zeitschriftenartikel

Fehre, K., N.M. Novikovskiy, S. Grundmann, G. Kastirke, S. Eckart, F. Trinter, J. Rist, A. Hartung, D. Trabert, C. Janke, M. Pitzer, S. Zeller, F. Wiegandt, M. Weller, M. Kircher, G. Nalin, M. Hofmann, L.P.H. Schmidt, A. Knie, A. Hans, L.B. Ltaief, A. Ehresmann, R. Berger, H. Fukuzawa, K. Ueda, H. Schmidt-Böcking, J.B. Williams, T. Jahnke, R. Dörner, P.V. Demekhin und M.S. Schöffler: A new route for enantio-sensitive structure determination by photoelectron scattering on molecules in the gas phase. Physical Chemistry Chemical Physics 24 (43), 26458–26465 (2022).

MPG.PuRe

Zeitschriftenartikel

Fehre, K., F. Trinter, N.M. Novikovskiy, S. Grundmann, D. Tsitsonis, S. Eckart, L. Bauer, M. Hilzinger, T. Jahnke, R. Dörner, P.V. Demekhin und M.S. Schöffler: Influence of the emission site on the photoelectron circular dichroism in trifluoromethyloxirane. Physical Chemistry Chemical Physics 24 (22), 13597–13604 (2022).

MPG.PuRe

Zeitschriftenartikel

Felsen, F., K. Reuter und C. Scheurer: A model-free sparse approximation approach to robust formal reaction kinetics. Chemical Engineering Journal 433 (1), 134121 (2022).

MPG.PuRe

Zeitschriftenartikel

Filser, J., K. Reuter und H. Oberhofer: Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes. Journal of Chemical Theory and Computation 18 (1), 461–478 (2022).

MPG.PuRe

Zeitschriftenartikel

Folke, J., K. Dembélé, F. Girgsdies, H. Song, R. Eckert, S. Reitmeier, A. Reitzmann, R. Schlögl, T. Lunkenbein und H. Ruland: Promoter effect on the reduction behavior of wuestite-based catalysts for ammonia synthesis. Catalysis Today 387, 12–22 (2022).

MPG.PuRe

Zeitschriftenartikel

Foppa, L. und L.M. Ghiringhelli: Identifying Outstanding Transition‑Metal‑Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery. Topics in Catalysis 65 (1-4), 196–206 (2022).

MPG.PuRe

Zeitschriftenartikel

Foppa, L. und L.M. Ghiringhelli: Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery. Topics in Catalysis 65 (1-4), 207–207 (2022).

MPG.PuRe

Zeitschriftenartikel

Foppa, L., T. Purcell, S.V. Levchenko, M. Scheffler und L.M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 129 (5), 0545301 (2022).

MPG.PuRe

Zeitschriftenartikel

Foppa, L., C.A. Sutton, L.M. Ghiringhelli, S. De, P. Löser, S.A. Schunk, A. Schäfer und M. Scheffler: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 12 (4), 2233–2232 (2022).

MPG.PuRe