A DFT-based analysis of adsorption performance of Zn2+ on vacancy defected carbon nanotubes. (1st February 2023)

• Record Type: Journal Article
• Authors: Fan, Qingqing; An, Libao; Zhu, Zhiming
• Is Part Of: Solid state communications. Volume 360(2023)
• Publication Date: 2023-02-01
• Subjects: Vacancy defected carbon nanotubes -- Adsorption -- Zn2+ -- Density functional theory; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2022.115048
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: In this paper, the adsorption performance of Zn 2+ 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 Zn 2+ 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 Zn 2+ on the V-CNT was chemisorption. Analysis on the partial density of states confirmed the formation of orbital hybridization between the V-CNT and Zn 2+ . In addition, the energy gap of the V-CNT was decreased significantly after the adsorption of Zn 2+ . Therefore, vacancy defected carbon nanotubes have a great application potential in the detection and adsorption of Zn 2+ ions in wastewater. Highlights: Vacancy defects can greatly improve the adsorption performance of CNTs with Zn 2+ . Stable chemisorption occurs between vacancy defected CNTs and Zn 2+ . Conductivity of vacancy defected CNTs changes evidently upon Zn 2+ adsorption. Vacancy defected CNTs would be a promising material for detecting Zn 2+ ions.