Abstract
The electrocatalytic nitrogen reduction reaction (NRR), conducted under ambient conditions, holds promise as a viable alternative to the traditional Haber-Bosch process. However, the progress in developing effective electrocatalysts for NRR is stymied by the intense competition with the hydrogen evolution reaction (HER), which leads to low rates of ammonia yield and Faradaic efficiencies. This challenge can be tackled by utilizing well-defined loaded two-dimensional TiO2 structured model catalysts. In this study, we introduce an efficient Cobalt–Nickel electrocatalyst (Co1Ni2@TiO2) based on theoretical predictions. Through a rational screening of 16 TiO2-based catalysts, we identified Co3, Co1Ni2, and Ni1Mn2@TiO2 as effective suppressors of the HER reaction. Among these, Co1Ni2@TiO2 demonstrated the lowest energy barrier for the potential-determining step, at 0.39 eV. We then experimentally synthesized Co1Ni2@TiO2. This catalyst exhibited a superior yield of 20.396 μgNH3/mgcat/h and a Faradaic efficiency of 13.327 %. This signifies a minimum of 2.9-time enhancement when compared to Co3@TiO2 and Ni3@TiO2.
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