Pollutant Gases Adsorption on the Surface of Iron-Containing Polyacrylonitrile

The possibility of adsorption of polluting gases (nitrogen dioxide, methane, ammonia, sulfur dioxide, hydrogen sulfide, ozone, carbon monoxide, carbon monoxide, chlorine) on the surface of iron-containing PAN was evaluated. A model of an iron-containing PAN cluster has been built. The method of molecular modeling was used to determine the thermodynamic parameters of systems: Fe-PAN cluster–gas molecule, Fe-PAN cluster–oxygen molecule, Fe-PAN cluster–water molecule, Fe-PAN cluster–oxygen molecule–gas molecule, Fe-PAN cluster – water molecule is a gas molecule and their comparison is made. The effect of oxygen on polluting gases adsorption on the iron-containing PAN cluster surface is revealed, while the influence of water molecules in the immediate vicinity of the cluster is not observed. The capability of iron-containing PAN to adsorb chlorine and carbon monoxide has been revealed in our calculations.