Simulation of X-ray absorption and anomalous scattering from 2D transition metal oxides
|Simulation of X-ray absorption and anomalous scattering from 2D transition metal oxides
|NAISS Small Compute
|Lindsay Richard Merte <email@example.com>
|2023-12-05 – 2025-01-01
Two-dimensional oxides are promising materials for energy applications and in catalysis, but they pose challenges for experimental characterization under operating conditions, making establishment of structure-property relationships difficult. The diffraction anomalous fine structure (DAFS) technique promises to enable more detailed characterization of these materials, and its implementation at the MAX IV Laboratory is the goal of a collaborative project between MAX IV and MaU, financed by the MSCA COFUND PhD program PRISMAS. DAFS involves measurement of the intensity of diffraction features as the photon energy is scanned through a core-level absorption resonance, and provides information about electronic structure that is sensitive to the crystalline phase as well as the crystallographic site, but the interpretation of the data generally requires comparison with simulations. For this purpose we will use the FDMNES code, software for simulation of X-ray absorption spectra based on the finite-difference method. The materials of interest for these simulations are 2D oxides including Fe3O4 (Merte et al. doi:10.1063/1.5142558), for which experimental DAFS data have already been acquired at MAX IV, and related mixed oxides including Co and Fe, which are the subject of planned experiments in 2024.