Abstract
In this study, we investigated the catalytic activity of Ru-based Heusler alloys towards the nitrogen reduction reaction (NRR) using first-principles calculations. Compared to pure Ru metal, these alloys exhibit a significant reduction in the limiting potential, showcasing enhanced catalytic performance. The most promising candidate, the Ru2ScP alloy, demonstrates an impressively low limiting potential of only −0.40 V for the NRR, and it also exhibits higher selectivity towards NRR over the hydrogen evolution reaction (HER). Furthermore, we found that several key adsorbates on the surface of the candidate alloys simultaneously exhibit non-linear scaling relationships of adsorption free energies. This allows for individual control over the barrier of potential determining steps (PDS) in the NRR process by overcoming the limitation of the scaling relations in pure metals. This study offers valuable guidance for the design of Ru-based Heusler alloys to obtain improved catalytic performance for the NRR.
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