To reveal the fracture mechanism of

To reveal the fracture mechanism of MrO-AD sheet, molecular dynamics (MD) simulations were performed using the large-scale atomic/molecular massively parallel simulator package (LAMMPS).1 In our MD simulations, the epoxy and hydroxyl functional groups are considered in the rGO sheet, and the ratio is n-O-:nOH:nC = 0.03:0.03:1.0, which is close to the experimental sample. The width of single rGO and MXene is 2.74 nm, while the length for rGO and MXene is ~22.30 and ~3.51 nm, respectively. The hybrid sheet is constructed by depositing rGO flakes in a brick-wall manner with an initial interlayer distance of 0.55 nm, while an MXene stacking with three sheets and four AD molecules is intercalated into the rGO platelets as shown in Supplementary Fig. 25. The force field for the rGO sheet and AD molecule is all-atom optimized potentials for liquid simulation (AA-OPLS). The particle-particle-particle mesh (PPPM)2 method was used to include the long-range Columbia interaction,