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

被引：6
|
作者：
Zhou, Qingxiao [1 ,3 ]
Yong, Yongliang [1 ]
Su, Xiangying [1 ]
Ju, Weiwei [1 ]
Fu, Zhibing [2 ]
Li, Xiaohong [1 ]
机构：
[1] Henan Univ Sci & Technol, Coll Phys & Engn, Luoyang 471023, Peoples R China
[2] China Acad Engn Phys, Res Ctr Laser Fus, Mianyang 621900, Peoples R China
[3] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610065, Sichuan, Peoples R China
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2018年 / 32卷 / 27期
基金：
中国国家自然科学基金;
关键词：
Graphene; defected; dopant; adsorption; OXYGEN REDUCTION REACTION; DOPED GRAPHENE; MAGNETIC-PROPERTIES; CARBON NANOTUBES; ELECTRIC-FIELD; DFT; 1ST-PRINCIPLE; MOLECULES; CATALYSTS; COMPLEX;
D O I：
10.1142/S0217979218503046
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
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.
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收藏
页数：11
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