Computational and structural study of titanium/carbon nanotube nanocomposite

In this study, the electronic structure and thermodynamic parameters of titanium doping at different locations of carbon nanotubes (6-6) have been investigated using density functional theory computational methods. The Ti prefers to be located near to vertex of the nanotube sidewall and at the central axis and leads to better structural stability and thermodynamic parameters than other sites. Then, the most stable and active structure for carbon monoxide adsorption was examined from two directions of oxygen and carbon atom, which is accompanied by hybridization and spatial repulsion. The results obtained from the energy level of the highest occupied HOMO orbital and the lowest occupied LUMO one and also NBO analysis indicated that the electron-accepting titanium metal (Mulliken charge for titanium atom above 0.5) has an empty orbital. Carbon monoxide gas is a donor of electron pairs. The adsorption of carbon monoxide from the oxygen atom side in the vertical state (IVA) on the surface of the nanotube doped with titanium was found to be the best.

Automated summary

This study investigates the electronic structure and thermodynamic parameters of titanium doping at different positions on carbon nanotubes. The results show that titanium is more stable and leads to better structural stability and thermodynamic parameters when located near the vertex of the nanotube sidewall and at the central axis. Additionally, the study identifies the most stable and active structure for carbon monoxide adsorption on titanium-doped nanotubes.