Theoretical invastigation of the hydrogenation processe of single and double layer of acryle-nitrile nanopolymer

The article is devoted to theoretical quantum chemical studying of adsorption mechanisms of atomic and molecular hydrogen on a surface of a modern polymeric material - one- and two-layer pirolizing polyacrylenitrile (PPAN). Five orientation of hydrogen over PPAN surface are considered. Profiles of potential adsorption energy of atomic hydrogen and hydrogen molecule are constructed and analysed, the main power and geometrical characteristics of processes are defined. Influence of nitrogen atom of a polymer surface on efficiency of adsorption is established. Conclusions are drawn on most PPAN probable adsorptive centers.