Data from: A DFT study of the role of functionalized graphene particles as effective additives in power cable insulation

The role of a series of functionalized graphene additives in power cable insulation in suppressing the growth of electrical treeing and preventing the degradation of polymer matrix has been investigated by density functional theory calculations. The Bader charge analysis indicates that the pristine, doped, or defect graphene could effectively capture hot electrons to block its attack on the cross-linked polyethylene (XLPE) because of their π-π conjugated unsaturated structures. The further exploration for the electronic properties in the interfacial region between the additives and XLPE shows that the N-doped single-vacancy graphene, graphene oxide and B, N, Si, or P-doped graphene oxide possess relatively strong physical interaction with XLPE to restrict its mobility and rather weak chemical activity to prevent the cleavage of the C‒H or C‒C bond, suggesting that they are all potential candidates as effective additives. The understanding for the features of functionalized graphene additives in trapping electrons and interfacial interaction will assist in the screening of promising additives as voltage stabilizers in power cables.