Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
Publication date: 16th December 2024
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.[1] In the last years, the photoelectrochemical (PEC) reduction of nitrogen has gained attention, providing an alternative route to produce ammonia more affordable and sustainable. Despite beneficial properties of binary copper oxides as photocathodes for catalytic reactions such as the nitrogen reduction reaction (NRR), binary copper oxides show degradation processes, limiting their stability as electrode material.[2]
To this end, the ternary copper oxides CuFeO2 and CuBi2O4 are investigated as materials for photocathodes as promising alternatives for the conversion of solar energy into chemical fuels.[3] In this work we performed Density Functional Theory calculations (DFT+U) to analyze their electronic properties, thermodynamic stability of different surfaces and adsorption energy trends for NRR intermediates. Beyond that, we investigated diverse defects in thermodynamically stable surfaces for both materials and their impact on the NRR mechanism.[4] Moreover, 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[5]) implemented in ASE and GPAW, which to this end will be extended to be compatible with periodic surface models.
The authors acknowledge support by the state of Baden-Württemberg through bwHPC and the German Research Foundation (DFG) through grant no INST 40/575-1 FUGG (JUSTUS 2 cluster). Additional simulations were performed on the high-performance computing cluster ULMIX provided by the Institute of Electrochemistry at Ulm University. Furthermore, support by the DFG through the collaborative research center SFB-1316 (project 327886311), the priority program SPP--2370 (project 502202153), and project 501805371 is gratefully acknowledged.
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