Abstract
Graphene can play an important role in the application of marine anticorrosion. However, the vacancy defects of graphene accelerate the diffusion of oxygen to deteriorate its corrosion resistance, especially in chlorine-containing marine environments. In present paper, the diffusion energy barriers of O on P, B or Si-doped vacancy defective graphene were calculated by the first principles simulation, it was found that B-doping in vacancy defective graphene could most effectively increase the diffusion barrier of oxygen in the whole diffusion stage. Combining Bader charge and differential charge density, the bonding properties of O, Cl and dopant atoms were analyzed systematically. Adsorption energy showed that the dopant P, Si or B atom could have a stronger effect on oxygen adsorption so that it inhibited the diffusion of oxygen for vacancy defective graphene. In particular, B-doped vacancy defective graphene with highest diffusion energy barrier could most effectively inhibit the diffusion of O, indicating that it could provide the most protection against oxidative corrosion in marine environment, such as the ocean and coastal area.
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