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

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 Cr 2 O 3 molecule is confirmed.