Effects of Vacancy Defects and the Adsorption of Toxic Gas Molecules on Electronic, Magnetic, and Adsorptive Properties of g−ZnO: A First-Principles Study

Effects of Vacancy Defects and the Adsorption of Toxic Gas Molecules on Electronic, Magnetic, and Adsorptive Properties of g−ZnO: A First-Principles Study

Using first principles based on density functional theory (DFT), the CO, NH<sub>3</sub>, NO, and NO<sub>2</sub> gas adsorbed on intrinsic Graphite-like ZnO (g−ZnO) and vacancy-deficient g−ZnO were systematically studied. For intrinsic g−ZnO, the adsorption energy of NH<sub...

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Bibliographic Details
Main Authors: Yang Shen, Zhihao Yuan, Zhen Cui, Deming Ma, Pei Yuan, Kunqi Yang, Yanbo Dong, Fangping Wang, Enling Li
Format: Article
Language:English
Published: MDPI AG 2023-01-01
Series:Chemosensors
Subjects:
g−ZnO
vacancy defect
adsorption
gas detection
magnetism
Online Access:https://www.mdpi.com/2227-9040/11/1/38

Internet

https://www.mdpi.com/2227-9040/11/1/38

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