Electrocatalytic reduction of N₂ to NH₃ under an ambient atmosphere is highly desirable and extremely critical for energy-efficient nitrogen utilization. Inspired by the natural MoFe protein-based enzyme, the nitrogenase, we exploited this electrochemical process with a unique two-dimensional catalyst, namely, molybdenum carbide (Mo₂C). The catalyst is synthesized through a chemical vapor deposition method, with a highly orientated (200) facet of the α-Mo₂C phase. A remarkable Faradaic efficiency as high as 40.2% has been achieved on the (200) faceted α-Mo₂C during the nitrogen reduction reaction (NRR). Density functional theory calculations confirm that rate-determining steps *NNH₂ → *NNH₃ and *NH → *NH₂ experience a low energy barrier on the (200) surface following the proton–electron coupled, distal associated mechanism. To protect Mo from leaching during the NRR process, we also grew layers of graphene on top of Mo₂C, forming a chemically enduring two-dimensional heterostructured electrode.

中文翻译：

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单面二维Mo ₂ C高效固氮电催化剂

在环境气氛下将N ₂电催化还原为NH ₃是非常理想的，并且对于节能的氮利用极为关键。受天然的基于MoFe蛋白的酶（固氮酶）的启发，我们利用独特的二维催化剂即碳化钼（Mo ₂ C）开发了这种电化学过程。将催化剂通过化学气相沉积方法合成，用α-Mo系的高度取向（200）面₂ C相。一个显着的法拉第效率高达40.2％已在（200）面的α-沫达到₂的氮还原反应（NRR）C期间。密度泛函理论计算证实了速率确定步骤* NNH ₂→* NHH ₃和* NH→* NH ₂在质子-电子耦合的远侧相关机理之后在（200）表面经历低能垒。为了在NRR过程中防止Mo浸出，我们还在Mo ₂ C上生长了石墨烯层，形成了化学耐久的二维异质结构电极。