▎ 摘　　要

In this work, using first-principles calculations, the adsorption behavior of benzotriazole anion on defective graphene (DG) surface was investigated, the adsorption of benzotriazole anion on DG surface achieved the modification of N onto graphene. The calculated results showed that the benzotriazole anion could absorbed on DG, rather on pristine graphene (PG); the DG superior to PG as protective coating could stably anchor on Cu surface; Cu was easily oxidized by oxygen, the absorption of BTA on Cu and DG@Cu surface effective enhanced the barrier capability against oxygen. This work could give a positive guidance for experimental investigations.