Luan, C.; Corva, M.; Hagemann, U.; Wang, H.; Heidelmann, M.; Tschulik, K.; Li, T.: Atomic-Scale Insights into Morphological, Structural, and Compositional Evolution of CoOOH during Oxygen Evolution Reaction. ACS Catalysis 13 (2), pp. 1400 - 1411 (2023)
Piontek, S. M.; Naujoks, D.; Tabassum, T.; DelloStritto, M. J.; Jaugstetter, M.; Hosseini, P.; Corva, M.; Ludwig, Alfred, A.; Tschulik, K.; Klein, M. L.et al.; Petersen, P. B.: Probing the Gold/Water Interface with Surface-Specific Spectroscopy. ACS Physical Chemistry Au 3 (1), pp. 119 - 129 (2023)
Kanokkanchana, K.; Tschulik, K.: Electronic Circuit Simulations as a Tool to Understand Distorted Signals in Single-Entity Electrochemistry. The Journal of Physical Chemistry Letters 13 (43), pp. 10120 - 10125 (2022)
Corva, M.; Blanc, N.; Bondue, C. J.; Tschulik, K.: Differential Tafel Analysis: A Quick and Robust Tool to Inspect and Benchmark Charge Transfer in Electrocatalysis. ACS Catalysis 12, pp. 13805 - 13812 (2022)
Aymerich Armengol, R.; Cignoni, P.; Ebbinghaus, P.; Linnemann, J.; Rabe, M.; Tschulik, K.; Scheu, C.; Lim, J.: Electron microscopy insights on the mechanism of morphology/phase transformations in manganese oxides. Institut de Nanociència i Nanotecnologia (ICN2), Bellaterra, Spain (2022)
Aymerich Armengol, R.; Cignoni, P.; Ebbinghaus, P.; Rabe, M.; Tschulik, K.; Scheu, C.; Lim, J.: Mechanism of coupled phase/morphology transformation of 2D manganese oxides through Fe galvanic exchange reaction. Chemistry Department Seminar, Kangwon National University, Chuncheon, South Korea (2022)
Scientists of the Max-Planck-Institut für Eisenforschung pioneer new machine learning model for corrosion-resistant alloy design. Their results are now published in the journal Science Advances
Hydrogen in aluminium can cause embrittlement and critical failure. However, the behaviour of hydrogen in aluminium was not yet understood. Scientists at the Max-Planck-Institut für Eisenforschung were able to locate hydrogen inside aluminium’s microstructure and designed strategies to trap the hydrogen atoms inside the microstructure. This can…
It is very challenging to simulate electron-transfer reactions under potential control within high-level electronic structure theory, e. g. to study electrochemical and electrocatalytic reaction mechanisms. We develop a novel method to sample the canonical NVTΦ or NpTΦ ensemble at constant electrode potential in ab initio molecular dynamics…
Atom probe tomography (APT) is a material analysis technique capable of 3D compositional mapping with sub-nanometer resolution. The specimens for APT are shaped as sharp needles (~100 nm radius at the apex), so as to reach the necessary intense electrostatic fields, and are typically prepared via focused ion beam (FIB) based milling.
Hydrogen induced embrittlement of metals is one of the long standing unresolved problems in Materials Science. A hierarchical multiscale approach is used to investigate the underlying atomistic mechanisms.
In this project we developed a phase-field model capable of describing multi-component and multi-sublattice ordered phases, by directly incorporating the compound energy CALPHAD formalism based on chemical potentials. We investigated the complex compositional pathway for the formation of the η-phase in Al-Zn-Mg-Cu alloys during commercial…