The future of sustainable fertilizers and carbon-free energy carrier demands innovative breakthroughs in the exploitation of efficient electrocatalysts for synthesizing ammonia (NH₃) from nitrogen (N₂) in mild conditions. Understanding and regulating the reaction intermediates that form on the catalyst surface through careful catalyst design could bypass certain limitations associated with ambiguous adsorbate evolution mechanism. Herein, we propose ternary intermetallic Re₂MnS₆ ultrathin nanosheets that include orderly hybridized Mn–Re dual-metal sites through strong Hubbard e-e interaction, demonstrating a promising selectivity toward reaction process from N₂ to NH₃. The ordered inclusion of Mn sites leads to a structural phase transition and appearance of nonbonding semimetal states, in which the rate-limiting activation energy barrier is significantly decreased through a conversion in reaction pathway. As a result, the performance of N₂ reduction in Re₂MnS₆ is increased about 6.6 times compared to the single-metal ReS₂.

中文翻译：

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双金属驱动的有序原子杂交Re2MnS6超薄纳米片中氮还原的选择性途径。

可持续肥料和无碳能源载体的未来要求在开发有效的电催化剂以在温和条件下从氮（N ₂）合成氨（NH ₃）方面取得创新突破。通过精心设计催化剂，了解和调节在催化剂表面形成的反应中间体，可以绕开与歧义吸附物生成机理相关的某些限制。在这里，我们提出三元金属间Re ₂ MnS ₆超薄纳米片，其中包括通过强Hubbard ee相互作用有序杂交的Mn-Re双金属位点，证明了对从N ₂到NH _3的反应过程的选择性。Mn位点的有序夹杂会导致结构相变和非键合半金属态的出现，其中限速活化能垒通过反应途径中的转化而显着降低。结果，与单金属ReS ₂相比，将Re ₂ MnS _6中的N ₂还原性能提高了约6.6倍。