Electrocatalytic nitrogen reduction reaction (NRR) is a promising technology for ammonia synthesis under environmental conditions due to its simplicity of operation, high energy conversion, and environmental friendliness. While development of an efficient and stable electrocatalyst is one of the remaining key challenges. In this paper, the electrocatalytic performance of single Ru atoms anchored in B_n-doped graphyne (RuB_n@GY) is systematically investigated using density functional theory (DFT) calculations. The results show that RuB@GY is a highly efficient NRR electrocatalyst with a distal and alternating mechanism considered to be the most active catalytic pathway, with a limiting potential of only − 0.53 V. Overall, our study facilitates the NRR reaction by controlling the number and position of the doped B atoms to reduce the limiting potential, and this work provides theoretical guidance for the further development of highly active and stable single-atom catalysts (SACs).

Graphical Abstract

Electrocatalytic nitrogen reduction reaction (NRR) is a promising technology for ammonia synthesis under environmental conditions due to its simplicity of operation, high energy conversion, and environmental friendliness.

中文翻译：

---

B-掺杂石墨烯负载的单 Ru 原子作为氮还原反应的高效电催化剂

电催化氮还原反应（NRR）由于操作简单、能量转化率高、环境友好，是一种在环境条件下合成氨的有前途的技术。而开发高效稳定的电催化剂是剩下的关键挑战之一。在本文中，利用密度泛函理论（DFT）计算系统地研究了锚定在B _n掺杂石墨烯（RuB _{n @GY）中的单个Ru原子的电催化性能。}结果表明，RuB@GY是一种高效的NRR电催化剂，其远端交替机制被认为是最活跃的催化途径，其极限电势仅为− 0.53 V。总体而言，我们的研究通过控制数量来促进NRR反应。该工作为进一步开发高活性和稳定的单原子催化剂（SAC）提供了理论指导。

图形概要

电催化氮还原反应（NRR）由于操作简单、能量转化率高、环境友好，是一种在环境条件下合成氨的有前途的技术。