Density functional theory study of adsorption and dissociation of CH2Cl2 on the surfaces of transition metal (Fe, Co, Ni, and Cu)-doped carbon nanotubes

Abstract

A DFT study was carried out on the adsorption capacity and dissociation mechanism of dichloromethane by intrinsic carbon nanotubes and Fe, Co, Ni and Cu adsorption-modified carbon nanotube systems. The calculated results indicated the dopant of transition metal can effectively enhance the electronic properties of carbon nanotubes. The adsorption of carbon nanotubes for CH2Cl2 is also enhanced, and the dissociations of CH2Cl2 on the four metal-decorated carbon nanotubes are exothermic. Especially in the case of Fe adsorption modification (adsorption energy reaches -1.91 eV), which is much higher than the intrinsic carbon nanotube adsorption energy of CH2Cl2 (-0.38 eV), and the reactive energy barrier of the dissociation process of the CH2Cl2 is as low as 0.493 eV Meanwhile, the dissociation process can occur spontaneously at room temperature, which contributes to the dissociation of CH2Cl2 on Fe adsorption-modified carbon nanotube systems, providing theoretical support for the subsequent governance process of CH2Cl2.