研究目的
To explore the excellent sensor for detecting the pollution gas SO2 by investigating the adsorptions of SO2 molecule on the surfaces of Fe/Co-doped carbon nanotubes (CNTs) and single vacancy defected (8, 0) CNTs.
研究成果
Fe/Co-doping and single-vacancy-defected can improve the adsorption and sensitiveness of CNTs toward SO2. Fe-doped CNTs (Fe-CNTs) and Co-doped site-2 single-vacancy-defected CNTs performed better for detecting SO2 molecule. The results are profound and meaningful for designing SO2 sensing devices.
研究不足
The study is limited to theoretical calculations and does not include experimental validation. The focus is on Fe/Co-doped CNTs and single vacancy defected (8, 0) CNTs, which may not cover all possible modifications for SO2 detection.
1：Experimental Design and Method Selection:
Density functional theory (DFT) calculations were used to investigate the adsorptions of SO2 molecule on Fe/Co-doped CNTs and single vacancy defected (8, 0) CNTs.
2：Sample Selection and Data Sources:
The (8, 0) CNTs was chosen as the basic model.
3：List of Experimental Equipment and Materials:
DMol3 code based on DFT was used for all theoretical calculations.
4：Experimental Procedures and Operational Workflow:
The generalized gradient approximation (GGA) in the form of Perdew–Burke–Ernzerhof (PBE) was selected to describe the electron exchange-correlation. The electronic wave functions were expanded in double-numeric quality basis sets with polarization (DNP).
5：Data Analysis Methods:
The adsorption energies, geometries, energy gaps and electronic structures were analyzed.
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