Ambient nitrogen reduction reaction (NRR) is attracting extensive interest but still suffers from sluggish kinetics owing to competitive rapid hydrogen evolution and difficult nitrogen activation. Herein, nanoporous NiSb alloy is reported as an efficient electrocatalyst for N₂ fixation, achieving a high ammonia yield rate of 56.9 µg h⁻¹ mg⁻¹ with a Faradaic efficiency of 48.0%. Density functional theory calculations reveal that in NiSb alloy, Ni favors N₂ hydrogenation while the neighboring Sb separates active sites for proton and N₂ adsorption, which optimizes the adsorption/desorption of intermediates and enables an energetically favorable NRR pathway. This work indicates promising electrocatalytic application of the alloys of 3d and p block metals toward the NRR and provides an intriguing strategy to enhance the reduction of inert molecules by restraining the competitive hydrogen adsorption.

中文翻译：

---

纳米多孔 NiSb 通过定制竞争吸附位点来增强氮电还原

环境氮还原反应（NRR）引起了广泛的兴趣，但由于竞争性快速析氢和氮活化困难，仍然受到动力学缓慢的影响。在本文中，纳米多孔NiSb合金被报道为用于N ₂固定的有效电催化剂，实现了56.9 μ g h ^-1 mg ^-1的高氨产率和48.0%的法拉第效率。密度泛函理论计算表明，在 NiSb 合金中，Ni 有利于 N ₂氢化，而相邻的 Sb 将质子和 N _{2 的}活性位点分开吸附，优化了中间体的吸附/解吸，并实现了能量有利的 NRR 途径。这项工作表明 3d 和 p 嵌段金属合金对 NRR 的电催化应用很有前景，并提供了一种有趣的策略，通过抑制竞争性氢吸附来增强惰性分子的还原。