Abstract The electrochemical ammonia synthesis has attracted increasing attention due to its energy saving characteristics. However, developing novel electrocatalysts and their mechanism remain great challenges. Here, several transition metal (TM) atoms doped on phosphorene were studied as N 2 fixation electrocatalysts by using density functional theory (DFT) calculations. The results demonstrate that single Ru atom doped phosphorene shows an excellent catalytic activity for ammonia synthesis via the enzymatic pattern. A small overpotential of 0.696 V is achieved for this process. The effect of oxidation in the catalyst was also discussed in our work. Oxidation deactivates the catalyst, which should be avoided in the experiment. Our outcomes offer a novel perspective for single-atom catalytic ammonia synthesis with phosphorene as a substrate. Graphic abstract

中文翻译：

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Ru掺杂磷烯用于电化学氨合成

摘要 电化学合成氨以其节能的特点越来越受到人们的关注。然而，开发新型电催化剂及其机理仍然是巨大的挑战。在这里，通过使用密度泛函理论 (DFT) 计算，研究了几种掺杂在磷烯上的过渡金属 (TM) 原子作为 N 2 固定电催化剂。结果表明，单Ru原子掺杂的磷烯通过酶促模式对氨合成显示出优异的催化活性。该过程实现了 0.696 V 的小过电位。我们的工作中还讨论了催化剂中氧化的影响。氧化会使催化剂失活，这在实验中应该避免。我们的结果为以磷烯为底物的单原子催化氨合成提供了新的视角。