Pollutant Gases Adsorption on the Surface of Iron-Containing Polyacrylonitrile

• Published in: Russian Journal of Physical Chemistry A Vol. 94; no. 6; pp. 1195 - 1198
• Main Authors: Avilova, M. M., Mar’eva, E. A., Popova, O. V., Finochenko, T. A.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.06.2020; Springer Nature B.V
• Subjects: Adsorption; Ammonia; Carbon monoxide; Chemistry; Chemistry and Materials Science; Chlorine; Clusters; Gases; Hydrogen sulfide; Iron; Nitrogen dioxide; Oxygen; Physical Chemistry; Physical Chemistry of Surface Phenomena; Pollutants; Polyacrylonitrile; Sulfur dioxide; Surface chemistry; Water chemistry; molecular modeling; adsorption of pollutant gases; assessment of the influence of water (oxygen); quantum chemical model; polyacrylonitrile (PAN); van der Waals forces; iron-containing polyacrylonitrile
• ISSN: 0036-0244; 1531-863X
• DOI: 10.1134/S0036024420060047

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.