Adsorption of SO₂ Molecule on Fe-Doped Carbon Nanotube with Vacancy-Defect: A First Principle Calculation

Herein, we reported the adsorption of SO₂ molecule on the Fe-doped carbon nanotube (CNT) with vacancy-defect calculated in first principle method based on density functional theory.The influence of the atomic structures of CNTs and Fe-doped CNTs on SO₂-adsorption properties, including the adsorption energy, charge transfer and electron density, was investigated.As shown in the calculated results, when it comes to adsorption capacity of SO₂, the Fe-doped CNT with vacancy-defect, CNT with vacancy-defect and intrinsic CTN can be listed in a descending order.For example, the increases of adsorption energy and charge transfer, in adsorption of SO₂ on Fe-doped CNTs with vacancy-defect, explain the chemisorption because of the shortened adsorption distance; and the S-CNT bonding is stronger than the O-CNT bonding.The Fe-atom was found to be capable of significantly enhancing Fermi level, decreasing the band-gap and increasing the conductivity of CNT with vacancy-defect.