User Project Details

DEFTD

Defect-induced phenomena in perovskites under realistic external conditions: Ab initio thermodynamic study

Chemistry

Max-Planck Gesellschaft

Max-Planck-Institut für Festkörperforschung

Green house gas, CO2, has attracted much attention from the leaders of the G7 member states as well as the heads of the EU states during their latest meeting in 2021. The Solid Oxide Electrolysis Cells (SOEC) are used to convert CO2 into carbon monoxide (CO), methane (CH4) or methanol (CH3OH), and other products by the electrochemical process depending on the reaction conditions. Besides, SOECs can be used in either oxide ion conduction (conventional SOEC) or proton conduction (PCEC) mode. Basic properties of defects in a series of Ruddlesden-Popper perovskite (Sr,La)n+1FenO3n+1 phases n=1, 2 and 3 will be studied by means of first principles calculations in detail, varying the La content x, oxygen non-stoichiometry delta, and number of protons m for each phase order n. Due to the combination of high complexity of the materials under study and time-demanding first principles calculations of their atomic and electronic structure high performance computing resources are required.