Carbon nanotubes (6,6) modified with copper and nickel atoms for detecting CO, CO2, CH4, and C3H6O
Dmitry F. Sergeev1,2; 1Volgograd State University, Volgograd, Russia; 2JSC All-Russian Research and Design Institute of Equipment for the Oil Refining and Petrochemical Industry, Volgograd, Russia
Abstract
This paper presents the results of theoretical studies of the mechanism of modification of the surface of a carbon nanotube of type (6,6) by copper and nickel atoms, as well as subsequent modeling of the interaction of the obtained systems with molecules of carbon monoxide and carbon dioxide, methane and acetone. The possibility of using modified nanotubes as effective sensing elements of sensor devices for detecting these substances has been proven. The most optimal positions of copper and nickel atoms on the surface of the nanotube have been identified, and the electron-energy structures of the simulated systems have been established. A comparative analysis of the sensory properties of “pure” carbon nanotubes and modified nanotubes in relation to the studied molecules has been performed. The theoretical studies were carried out using the quantum chemical calculation method DFT.
Speaker
Sergeev Dmitry
Volgograd State University
Russia
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