▎ 摘　　要

Graphene film can play an effective role to retard the failure of copper facilities in the marine, so it would be of significance to explore its theoretical mechanism for preserving copper facilities. In present work, a firstprinciples calculation is used to calculate O adsorption structure and O diffusion paths from the top to the underneath for the defective graphene coated on Cu bulk, and their thermodynamic and kinetic behaviors are analyzed systemically. It can be found that oxygen diffusion energy barrier is extremely small so that oxygen is more likely to diffuse through graphene layer to copper/graphene interfaces for Cl-containing defective graphene. Fortunately, B-incorporated defective graphene can possess the highest diffusion energy barrier of O whilst it just has the lowest adsorption energy for oxygen and chlorine, so it can achieve perfectly antioxidant and anticorrosive performances to gain effectively preserving copper. These provide a fundamental theoretical guide for graphene to preserve copper components and facilities in the marine.