A first-principles study of the adsorption of trichloroethylene on vacancy-defected graphene decorated by Cu and/or Ni dimers

被引：4
作者：
Fan, Qingqing [1 ]
An, Libao [1 ]
Jia, Xiaotong [2 ]
机构：
[1] North China Univ Sci & Technol, Coll Mech Engn, Tangshan 063210, Peoples R China
[2] Beijing Inst Technol, Sch Mat Sci & Engn, Beijing 100081, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2023年 / 815卷
基金：
中国国家自然科学基金;
关键词：
Vacancy-defected graphene; Cu; Ni dimer decoration; Trichloroethylene; Adsorption; The first principles; CO ADSORPTION; FE; DFT; NANOPARTICLES;
D O I：
10.1016/j.cplett.2023.140383
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The adsorption behavior of trichloroethylene (TCE) on vacancy-defected graphene (VG) decorated by Cu2/Ni2/ CuNi dimers (VG-Cu2/Ni2/CuNi) was studied by using first-principles calculation. Results showed that deco-rating with Cu2/Ni2/CuNi could increase the adsorption performance of VG, thus forming chemical adsorption between TCE and VG-Cu2/Ni2/CuNi. Furthermore, when VG was decorated by CuNi dimer in the configuration of VG-CuNi-2, the substrate exhibited the largest adsorption energy and charge transfer amount with TCE upon its adsorption. After TCE was adsorbed on VG-CuNi-2, the electrical conductivity of the substrate was increased significantly. Therefore, VG-CuNi-2 could be used as a sensing material to detect TCE molecules.
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页数：7
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