A study of gas-sensitive properties of cobalt-modified polyacrylonitrile films by the methods of molecular modeling and quantum chemistry

Abstract

The results of a theoretical study of the gas-sensitive properties of polyacrylonitrile (PAN) modified with cobalt compounds by using the methods of molecular modeling and quantum chemistry are presented. A surface cluster of cobalt-containing PAN formed by infrared heat treatment is simulated. The most stable configuration of the cluster has been determined, in which molecules of cobalt oxide and cobalt metahydroxide are located between two layers of PAN macromolecules without interacting with each other and with PAN molecules. This explains a composite structure of cobalt-containing PAN films. Molecular modeling demonstrated that the cobalt-modified PAN cluster is selectively sensitive to the molecules of chlorine, nitrogen dioxide, and carbon monoxide.