Adsorption sensitivity of defected graphene towards NO molecule: a DFT study

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

来源：Journal of the Iranian Chemical Society, 2018, 15(8): 1755-1763.

DOI：10.1007/s13738-018-1373-4

• Graphene
• Adsorption
• NO
• Defect

Based on density functional theory, we studied the adsorption of a nitrogen monoxide (NO) molecule on the surface of perfect graphene (PG) and vacancy-defected graphene (VG), with the aim of searching the potential of graphene as an NO gas sensor. Different possible configurations have been considered for adsorption on vacancy-defected graphene split. The results indicated that the adsorption of the NO molecule on VG exhibited larger adsorption energy, higher charge transfer, smaller band length than that of perfect graphene. Meanwhile, the VG structure transformed a semiconductor into a conductor by the adsorption of the NO molecule. Furthermore, the partial electronic density of states (PDOS) results showed that hybridizations between the NO molecule and VG were mainly contributed by N-2p, O-2p, and C-2p orbitals. These results could provide useful information for the design of gas sensors based on graphene.

• 出版日期2018-8
• 单位四川大学; 中国工程物理研究院激光聚变研究中心; 河南大学; 中国工程物理研究院