Abstract
The influence of vacancy and dopants on the adsorption of O2 molecule on graphene was explored by using the density functional theory (DFT) method. The results indicated that the presence of vacancy-defect improved the sensitivity of graphene toward the O2 molecule. Furthermore, the two O atoms of O2 molecule separately formed chemical bonds with C atoms at the defect sites. After introducing the transition-metal (TM) dopants, the O–O bond length of O2 molecule was enlarged by the adsorption on the surface of graphene. Furthermore, the Mn-doped adsorption complexes became magnetic, which was mainly contributed by the O-2p and Mn-3d orbitals.
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