Sensory properties of carbon nanotubes modified with nickel oxide

Abstract

Quantum-chemical calculations of the energy of a carbon nanotube (6,0) whose surface is modified with nickel oxide were performed. Modification with transition metals will improve the sensing properties of carbon nanotubes, improving their response to the presence of gases, such as carbon dioxide, or complex organic molecules. Calculations were performed using the DFT method, the B3LYP functional, and the 3-21G basis set. The energies of the nanotube surface-modified with nickel oxide were obtained in 0.1 A steps in different orientations: nickel oxide oriented over the centre of the hexagon, the centre of the C-C bond, and over the carbon atom. At each step, energy profiles of the investigated complexes were compiled to find the most favourable position of the nickel oxide over the surface of the carbon nanotube and the interaction distance of the oxide with the tube. Then at the distance and along the path where the energy minimum was registered, a CO2 gas molecule was approached to the obtained CNT-NiO complex, and the sorption interaction with the complex was calculated. Energy curves were also plotted at each step to determine the distance and the corresponding energy of sorption and sensory interaction of the complex with the CO2 molecule. The same was done with unmodified CNT to compare the efficiency of nickel oxide contribution as a CNT modifier. Conclusions are drawn on the modes of CO2 attachment to CNTs, both pure carbon nanotube and nickel oxide-modified carbon nanotube.

Speaker

Evgeniy S. Dryuchkov
Volgograd State University
Russia

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