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[in Journal: Journal of Computational Biophysics and Chemistry] AND [Keyword: Co-do... (1)	30 Mar 2025	Run
[in Journal: International Journal of Image and Graphics] AND [Keyword: Threshold] (3)	30 Mar 2025	Run
[in Journal: Journal of Bioinformatics and Computational Biology] AND [Keyword: Med... (1)	30 Mar 2025	Run
[in Journal: International Journal of Information Acquisition] AND [Keyword: Thresh... (1)	30 Mar 2025	Run
[in Journal: Journal of Advanced Manufacturing Systems] AND [Keyword: Inventory] (6)	30 Mar 2025	Run

articleNo Access
First-principle study of $S O_{2}$ $S O_{2}$ adsorption on Fe/Co-doped vacancy defected single-walled (8, 0) carbon nanotubes in sensor applications
- Meng Zhang,
- Guoqing Li,
- Xiaomin Lu,
- Qianru Zhang, and
- Wei Li
Journal of Theoretical and Computational Chemistry01 Aug 2019
Preview Abstract
To explore the excellent sensor for detecting the pollution gas $S O_{2}$ $S O_{2}$ , the adsorptions of $S O_{2}$ $S O_{2}$ molecule on the surfaces of Fe/Co-doped carbon nanotubes (CNTs) and single vacancy defected (8, 0) CNTs were investigated by using density functional theory (DFT). In addition, the adsorption energies, geometries, energy gaps and electronic structures were analyzed. The results showed that Fe/Co-doping and single-vacancy-defected can improve the adsorption and sensitiveness of CNTs toward $S O_{2}$ $S O_{2}$ . Considering the changes of energy gap before and after the $S O_{2}$ $S O_{2}$ molecule adsorbed on each modified CNTs and its adsorption strength, Fe-doped CNTs (Fe-CNTs) and Co-doped site-2 single-vacancy-defected CNTs performed better for detecting $S O_{2}$ $S O_{2}$ molecule. With the decreasing number of electrons of the doped atom (Fe, Co, Ni), the adsorption became more stable. The results of this paper are profound and meaningful for designing $S O_{2}$ $S O_{2}$ sensing devices.

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