rGO reduced Graphene Oxide Models Box 27x25x30 ~300 Atoms H-1_rGO rGO treated with atomic H at 1 bar and 300 K H-2_rGO " 2 bar " H-4_rGO " 4 bar " H-8_rGO " 8 bar " All simulation are performed with LAMMPS[33]. Atomistic MD calculations are performed with Reax- force filed with a 0.1 fs integration time step. Atomic charges were dynamically evolved using the charge equilibration (QEq) method. The models are generated starting from a rectangular graphene sheet of 264 C atoms, with periodic boundary condi- tions in a supercell of 27×25 Ang. in the xy plane and 30 Ang. along z direction.