Effect of doping and vacancy defects on the adsorption of CO on graphene

被引：30
|
作者：
Jia, Xiaotong [1 ]
Zhang, Hong [2 ]
Zhang, Zhiming [3 ]
An, Libao [1 ]
机构：
[1] North China Univ Sci & Technol, Coll Mech Engn, Tangshan 063210, Hebei, Peoples R China
[2] North China Univ Sci & Technol, Coll Life Sci, Tangshan 063210, Hebei, Peoples R China
[3] North China Univ Sci & Technol, Coll Mat Sci & Engn, Tangshan 063210, Hebei, Peoples R China
来源：
MATERIALS CHEMISTRY AND PHYSICS | 2020年 / 249卷
基金：
中国国家自然科学基金;
关键词：
Graphene; Mn doping; Vacancy defect; Adsorption of CO; The first principles; GAS-SENSING PROPERTIES; DOPED GRAPHENE; AB-INITIO; FE; MOLECULE; ZNO;
D O I：
10.1016/j.matchemphys.2020.123114
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The adsorption behavior of CO molecules on graphene has been computationally studied by using the first principles method. Results show that only weak physical adsorption is formed between CO and intrinsic or vacancy defected graphene. However, doping Mn atoms on graphene significantly increases the adsorption energy and charge density between graphene and CO. After the adsorption of CO molecules, impurity band appears in the band structure near the Fermi level of graphene and the total density of states of the adsorption system shifts, which enhances the electrical conductivity of the system. Therefore, doping Mn atoms can greatly improve the adsorption performance of CO molecules on graphene and result in strong chemisorption. Results also show that the adsorption effect of CO on Mn-doped intrinsic graphene is stronger than on Mn-doped vacancy defected graphene. Mn-doped intrinsic graphene is more suitable for making high-performance CO gas sensors.
引用
收藏
页数：9
相关论文
共 50 条
  • [1] Effect of vacancy defects in graphene on metal anchoring and hydrogen adsorption
    Kim, Gyubong
    Jhi, Seung-Hoon
    Lim, Seokho
    Park, Noejung
    APPLIED PHYSICS LETTERS, 2009, 94 (17)
  • [2] Co-modulation of graphene by N hetero-doping &vacancy defects and the effect on NO2 adsorption and sensing: First-principles study
    Qin, Yuxiang
    Zhang, Zhen
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2020, 116
  • [3] Effects of Vacancy and Boron Doping on Si Adsorption on Graphene
    Dai Xian-Qi
    Li Yan-Hui
    Zhao Jian-Hua
    Tang Ya-Nan
    ACTA PHYSICO-CHIMICA SINICA, 2011, 27 (02) : 369 - 373
  • [4] Adsorption on graphene with vacancy-type defects: A model approach
    Alisultanov, Z. Z.
    PHYSICS OF THE SOLID STATE, 2013, 55 (06) : 1304 - 1314
  • [5] Adsorption on graphene with vacancy-type defects: A model approach
    Z. Z. Alisultanov
    Physics of the Solid State, 2013, 55 : 1304 - 1314
  • [6] The Effect of Single Vacancy Defects on Graphene Nanoresonators
    Viet Hung Ho
    Duc Tam Ho
    Sung Youb Kim
    Multiscale Science and Engineering, 2020, 2 (1) : 1 - 6
  • [7] Effect of Vacancy Defects on the Vibration Frequency of Graphene Nanoribbons
    Guo, Hong
    Wang, Jing
    NANOMATERIALS, 2022, 12 (05)
  • [8] Effect of oxygen atoms on graphene: Adsorption and doping
    Zhu, Xinghua
    Liu, Kun
    Lu, Zhibin
    Xu, Yuanpu
    Qi, Shunshun
    Zhang, Guangan
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2020, 117
  • [9] Adsorption structure and doping effect of azidotrimethyltin on graphene
    Choi, J.
    Yang, S. N.
    Kim, K. -J.
    Lee, H.
    Kim, S.
    CURRENT APPLIED PHYSICS, 2011, 11 (06) : 1307 - 1310
  • [10] Effect of vacancy defects and co-doping on the quantum capacitance of silicene-based electrode materials
    Si, Xue
    Li, Zhuo
    Wang, Siqi
    Xu, Qiang
    Lin, Jianyan
    Yang, Guangmin
    APPLIED SURFACE SCIENCE, 2022, 605
12345