Electrocatalytic N₂ reduction is regarded as an attractive alternative to the industrial Haber-Bosch process for mild NH₃ synthesis. However, its practical feasibility requires efficient electrocatalysts with high activity and selectivity. Herein, we first report using sputtered TiB₂ film to enable superb artificial N₂ reduction electrocatalysis. In 0.1 M HCl, such TiB₂ seizes a great NH₃ yield of 1.75 × 10⁻¹⁰ mol s⁻¹ cm⁻² and a high Faradaic efficiency of 11.37% at −0.30 V vs. reversible hydrogen electrode with excellent durability. Density functional theory calculations further evidence that the high activity and selectivity of TiB₂ arise from the positively charged Ti atomic plane, which facilitates the adsorption, activation, and hydrogenation of N₂ molecules while well suppresses the binding of H atoms.

电催化还原N ₂被认为是工业Haber-Bosch工艺的温和NH ₃合成的有吸引力的替代方法。然而，其实际可行性需要具有高活性和选择性的高效电催化剂。在本文中，我们首先报道了使用溅射TiB ₂膜实现优异的人工N ₂还原电催化性能。在0.1 M HCl中，这种TiB ₂占据了1.75×10 ^-10  mol s ^-1 cm ^-2的巨大NH ₃收率。与可逆氢电极相比，在-0.30 V时法拉第效率高11.3％。密度泛函理论计算进一步证明，TiB ₂的高活性和选择性来自带正电的Ti原子平面，这有助于N ₂分子的吸附，活化和氢化，同时很好地抑制H原子的结合。