Strain engineering has recently seen a surge of interest to regulate the performance of two-dimensional (2D) materials. Herein, the strain is introduced firstly to enhance the nitrogen reduction reaction (NRR) performance of graphene with vacancies (GV) studied by density functional theory (DFT). With increasing strain, the GV shows reduced energy barrier (overpotential) and improved NRR selectivity. For the GV with 8 % strain, it shows ultralow energy barrier (0.35 eV) and overpotential (0.19 V). By tuning the electronic structure, the catalytic activity is enhanced but the conductivity is retained. Additionally, the established electrocatalysts can be well preserved in aqueous environmental at room temperature. This theoretical research provides a fantastic insight into developing highly efficient electrocatalysts.

应变工程最近已经引起了人们对调节二维（2D）材料性能的兴趣。在此，首先引入应变以通过密度泛函理论（DFT）研究具有空位（GV）的石墨烯的氮还原反应（NRR）性能。随着应变的增加，GV显示出降低的能垒（过电位）和提高的NRR选择性。对于具有8％应变的GV，它显示了超低能垒（0.35 eV）和超电势（0.19 V）。通过调节电子结构，可以提高催化活性，但保留导电性。另外，已建立的电催化剂可以在室温下在水性环境中很好地保存。这项理论研究为开发高效电催化剂提供了绝佳的见识。