Metal-promoted restoration of defective graphene

摘要: A novel metal-participating rearrangement mechanism of graphene is elucidated via density functional calculations. Results show that the barrier for elimination Stone–Wales defects can be decreased by adsorbed transition metal atoms. Molecular orbital composition analysis shows contribution from atom to frontier in state a key factor distinct catalytic properties. Among chosen elements (Cu, Ni, Fe, Cr, Mo, and W), tungsten reduce activation energy remarkably 6.2 2.9 eV, 1000 K regarded as favorable temperature yield perfect hexagonal nanographene. In contrast curved network structures fullerenes carbon nanotubes, open planar structure helped accommodate kinetic transformations skeleton atoms pathways.