Molecular Modeling of the Interaction of a Cluster of Chromium-Containing Polyacrylonitrile with Pollutant Gases

M. M. Avilova; Авилова М. М.; N. V. Zolotareva; Золотарёва Н. В.; O. V. Popova; Попова О. В.

doi:10.31857/S0207401X23040027

Molecular Modeling of the Interaction of a Cluster of Chromium-Containing Polyacrylonitrile with Pollutant Gases

Authors: Avilova M.M.¹, Zolotareva N.V.², Popova O.V.¹
Affiliations:
1. Don State Technical University
2. Astrakhan State University
Issue: Vol 42, No 4 (2023)
Pages: 12-19
Section: СТРОЕНИЕ ХИМИЧЕСКИХ СОЕДИНЕНИЙ, КВАНТОВАЯ ХИМИЯ, СПЕКТРОСКОПИЯ
URL: https://rjmseer.com/0207-401X/article/view/674875
DOI: https://doi.org/10.31857/S0207401X23040027
EDN: https://elibrary.ru/MUUHYE
ID: 674875

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Abstract

The possibility of the adsorption of priority pollutant gases (nitrogen dioxide, methane, ammonia, sulfur oxide (II), hydrogen sulfide, ozone, carbon monoxide, carbon monoxide (II), chlorine) on the surface of chromium-containing pyrolyzed polyacrylonitrile (pPAN) is evaluated. A model of a cluster of chromium-containing pPAN (Cr-PAN) is constructed. The thermodynamic parameters of the following systems are determined by the method of molecular modeling and compared: Cr-pPAN cluster–gas molecule, Cr-pPAN cluster–oxygen molecule, Cr-pPAN cluster–water molecule, Cr-PAN cluster–oxygen molecule–gas molecule, and Cr–pPAN cluster–water molecule–gas molecule. The effect of a water molecule on the process of adsorption of pollutant gases on the surface of a Cr–PAN cluster and the absence of an effect of an oxygen molecule located in the immediate vicinity of the clusters are revealed. It is established that Cr-pPAN has the property of selective adsorption of the following gases: nitrogen dioxide, chlorine, and ammonia. Within the density functional theory (DFT), the force parameters of the Cr–pPAN structure are estimated and the increase in the contact surface zone upon the introduction of a Cr2O3 molecule is confirmed.

Keywords

polyacrylonitrile, chromium-containing polyacrylonitrile, quantum chemical model, molecular modeling, contact surface, Hartree–Fock energy

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