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• W4311446731 endingPage "115048" @default.
• W4311446731 startingPage "115048" @default.
• W4311446731 abstract "In this paper, the adsorption performance of Zn2+ on the vacancy defected carbon nanotube (V-CNT) was studied by using the first-principles calculation based on density functional theory. The results showed that, compared with the pristine carbon nanotube (P-CNT), the final adsorption distance between the V-CNT and Zn2+ was considerably decreased, while the adsorption energy and charge transfer amount between them were greatly increased. These results, along with a computing on the charge density, all indicated that the adsorption of Zn2+ on the V-CNT was chemisorption. Analysis on the partial density of states confirmed the formation of orbital hybridization between the V-CNT and Zn2+. In addition, the energy gap of the V-CNT was decreased significantly after the adsorption of Zn2+. Therefore, vacancy defected carbon nanotubes have a great application potential in the detection and adsorption of Zn2+ ions in wastewater." @default.
• W4311446731 created "2022-12-26" @default.
• W4311446731 creator A5007972263 @default.
• W4311446731 creator A5047036012 @default.
• W4311446731 creator A5078865427 @default.
• W4311446731 date "2023-02-01" @default.
• W4311446731 modified "2023-10-14" @default.
• W4311446731 title "A DFT-based analysis of adsorption performance of Zn2+ on vacancy defected carbon nanotubes" @default.
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• W4311446731 doi "https://doi.org/10.1016/j.ssc.2022.115048" @default.
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