Fe-doped Mo2C for boosting electrocatalytic N2 reduction

Abstract

• Our work designed the synthesis of 5 %Fe-doped Mo 2 C a and its catalytic performance for the NRR. • 5 %Fe-doped Mo 2 C achieves a high Faradic efficiency of 10.3 % and NH 3 yield 36.6 μg∙h −1 ∙mg −1 at 0.3 V vs RHE. • Density functional (DFT) calculations of the rate-determining step energy barriers for these catalysts further show that the 5 % Fe-doped Mo 2 C catalyst has a lower rate-determining step energy barrier (0.84 eV). • Mo 2 C, 5% Fe-doped Mo 2 C and 11.1% Fe-doped Mo 2 C catalysts for ammonia synthesis were studied theoretically and experimentally. Electrocatalytic fixation of N 2 is highlighted as a carbon-free route to generate NH 3 , which strongly demands highly efficient and durable electrocatalysts. We explored the performance of Fe-doped-Mo 2 C catalysts for ammonia nitrogen reduction synthesis. We demonstrate that 5 %Fe-doped Mo 2 C can be an effective and durable catalyst for the electrocatalytic N 2 reduction reaction (NRR). 5 %Fe-doped Mo 2 C achieves a remarkable NH 3 yield of 36.6 μg∙h −1 ∙mg −1 and high faradaic efficiency of 10.3 % at 0.3 V vs RHE, far superior to Mo 2 C nanosheets and outperforming most reported NRR catalysts. Density functional theory (DFT) shows that 5 %Fe-doped Mo 2 C activates N 2 molecule better than Mo 2 C and 11.1 %Fe-doped Mo 2 C, which is reflected by its lower energy barrier (0.84 eV). This research provides an attractive non-noble-metal catalyst for electrocatalytic NH 3 synthesis for efficient electrocatalytic N 2 fixation.