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O: Fachverband Oberflächenphysik
O 48: Focus Session: Semiconductor Surface Chemistry – from Reaction Mechanisms to Well-Ordered Interfaces I
O 48.2: Talk
Wednesday, March 29, 2023, 11:00–11:15, GER 38
Theoretical studies on surface stabilities of FeCuO2 and CuBi2O4 — •Julian Beßner, Stefanie Bogenrieder, Björn Kirchhoff, and Timo Jacob — Ulm University, Institute of Electrochemistry, D-89081 Ulm
Ammonia is the most important component in fertilizers, as 80% of the worldwide production goes into fertilizers.[1] Currently, the energetically expensive Haber-Bosch process is used to break the triple bond of N2. In the last years, the photoelectrochemical (PEC) reduction of nitrogen has gained attention, providing a more affordable and sustainable ammonia production. To this end, CuFeO2 and CuBi2O4 are investigated as materials for photocathodes as promising alternatives for the conversion of solar energy into chemical fuels.[2, 3] So far, most theoretical and experimental studies on these materials had focused on bulk properties. Here, we perform Density Functional Theory calculations (DFT+U) to analyze their electronic properties, thermodynamic stability of different surfaces and adsorption energy trends for the nitrogen reduction reaction (NRR) intermediates. Additionally, the influence of an aqueous surrounding on the stability of the surfaces and reaction intermediates thereon will be investigated using the hybrid QMMM simulation approach (SAFIRES) implemented in ASE and GPAW, which to this end will be extended to be compatible with periodic surface models.
[1] Smil, V. Nature 400, 1999, 415.
[2] Jiang, C.-M. et al. Chem. Mater., 31, 7, 2019, 2524-2534
[3] Ferri, M. et al. ACS Catalysis 11 (4), 2021, 1897-1910.