A density functional theory study on the adsorption reaction mechanism of double CO₂ on the surface of graphene defects

Much research has been done on reactions of a single CO₂ molecule with a graphene surface. In this paper, density functional theory calculations are used to investigate the adsorption and reaction of double CO₂ on the surface of single vacancy (SV) and divacancy (DV) defect graphene. The study found that due to the mutual repulsion between CO₂ and the size of the SV defect, it is difficult for two CO₂ molecular to be adsorbed directly above the SV defect at the same time. Regardless of SV or DV, the adsorption of the first CO₂ in the defect center will have a beneficial effect on the adsorption of the second CO₂. In addition, the transition state calculation of the CO₂ reaction on the DV plane was carried out, and the adsorption behavior was analyzed and studied. This in-depth study is helpful to the understanding of the reaction behavior of CO₂ on graphene, and further exploration in the direction of the effective application of graphene to the reaction and adsorption of CO₂. Graphical abstract: Our work explores the adsorption behavior of CO₂ on graphene surfaces, the physical and chemical adsorption of double CO₂ at the defect was studied and analyzed.[Figure not available: see fulltext.].