Adsorption behavior of O2 on vacancy-defected graphene with transition-metal dopants: A theoretical study

作者：Zhou, Qingxiao^*; Yong, Yongliang; Su, Xiangying; Ju, Weiwei; Fu, Zhibing; Li, Xiaohong

来源：International Journal of Modern Physics B, 2018, 32(27): 1850304.

DOI：10.1142/S0217979218503046

• Graphene
• defected
• dopant
• adsorption

The influence of vacancy and dopants on the adsorption of O-2 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 O-2 molecule. Furthermore, the two O atoms of O-2 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 O-2 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.

• 单位
  河南大学; 中国工程物理研究院; 四川大学; 中国工程物理研究院激光聚变研究中心