On the Possibility of Using Carbon Nanotubes with Impurity Boron Atoms as Filters for Environmental Needs

Purpose of the study. 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.

Methods. In order to clarify 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.

Results. With an increase in the concentration of impurity boron atoms, positive effects are observed due to the greater electrical inhomogeneity of the structure under consideration. That is, a heterostructure based on the equilibrium concentration of boron and carbon is a very likely chlorine adsorbent. As in the case of atomic chlorine, the most probable adsorption centers upon addition of atomic fluorine are either the boron atom itself or the bonding center between boron and carbon.

Conclusion. Model experiments have 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.

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