MODIFICATION OF CARBON NANOTUBE SURFACE WITH COPPER OXIDE FOR FURTHER APPLICATION WITH NITRIC OXIDE GAS-SENSITIVE SYSTEMS

 

Vera A. Timnikova

Engineer, Department of Forensic Examination and Physical Materials Science,

Volgograd State University
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Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

 

Irina V. Zaporotskova

Doctor of Sciences (Physics and Mathematics), Professor,

Director of the Institute of Priority Technologies,

Volgograd State University
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Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

 

Abstract. Currently, much interest in research is directed to improving the electrochemical sensors, supercapacitors, batteries, and catalysts based on the electrochemical properties of CNTs with metal oxide heterostructures. In this paper, the main quantum-chemical interaction of a single-walled carbon nanotube of the (6.6) type, at the boundary of which pseudo-atoms of hydrogen were closed, with copper oxide will be investigated. Two simulations of the copper oxide approximation are considered. In this case, a successive approximation of copper oxide to the CNT surface by an oxygen atom is simulated. The simulation is performed within the framework of the molecular cluster model using the DFT calculation method, the B3LYP functional, and the 3-21G basis set. Within the framework of the density functional theory, it is concluded that when copper oxide interacts with an oxygen atom over a selected carbon atom of the CNT surface, located approximately in the middle of the molecular cluster, the adsorption process occurs and a stable complex is formed. The energies and distances of adsorption are also studied. In addition, the interaction of CNT-CuO (CNT – copper oxide) composites with methane and carbon dioxide is simulated. As a result of the study, the main characteristics of the possibility of interaction of the composite with nitrogen oxides were found. A conclusion was made on the use of CNT-CuO composites for the creation of gas sensors with nitrogen oxide on their basis.

 

Key words: carbon nanotubes, copper oxide, density functional theory, adsorption, energy gap, nitrogen (IV) oxide, nitrogen (II) oxide.

 

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