Study of the process of filling the polymer matrix of pyrolyzed polyacrylonitrile with hydrogen atoms

The paper presents the results of calculations of the process of filling a polymer matrix based on pyrolyzed polyacrylonitrile (PPAN) with hydrogen atoms. The calculations were performed within the framework of the MK model using the semi-empirical MNDO scheme. The features of the mechanisms of introduction of hydrogen atoms into the interlayer space of the polymer are considered. The possibility of hydrogen molecule formation in a polymer matrix was shown. Thus, on the basis of PPAN, it is possible to obtain a new material for the storage and transfer of hydrogen and other atoms and molecules.