Investigation of the effect of replacement boron atoms in carbon nanotubes on the surface sorption of gas atoms
Sergei V. Boroznin, 1, Irina V. Zaporotskova, 1 , Pavel A. Zaporotskov, 1, Natalya P. Boroznina, 1
1Volgograd State University, Institute of the priority technologies, 400062 Volgograd, Russia
Abstract
The purpose of this work is to conduct a model experiment to study the possibility of external adsorption capacity of carbon nanotubes containing impurity boron atoms in relation to fluorine and chlorine using modern quantum chemical calculation methods, namely density functional theory. To study the mechanisms of adsorption of gas atoms onto the surface of borocarbon nanotubes and the dependence of these processes on the concentration of impurity boron atoms, the results of model experiments conducted using the density functional theory (DFT) were used. With an increase in the concentration of impurity boron atoms, positive effects are observed due to the greater electrical heterogeneity of the structure under consideration. Firstly, with an increase in concentration, the potential barrier disappears, which makes the implementation of adsorption more likely. At the same time, it is precisely when the adsorption centers for the chlorine atom are located near boron (above the bond center) or directly above B, the adsorption energy takes maximum values, which allows us to conclude that a stable complex is formed. That is, a tubular heterostructure based on the equilibrium concentration of boron and carbon is a very likely adsorbent of chlorine. As in the case of atomic chlorine, the most likely adsorption centers when atomic fluorine is added are either the boron atom itself or the bond center between boron and carbon. Model experiments allowed us to conclude that the introduction of impurity boron atoms into carbon nanotubes makes them a promising material for solving one of the key problems of modern society – protecting the environment and human health from harmful gases.
The work was carried out within the framework of the state task of the Ministry of Science and Higher Education of the Russian Federation (topic "FZUU-2023-0001).
Speaker
Boroznin Sergei
Volgograd State University
Russia
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