The Structure and Content Peculiarities of Carbon Material Obtained under the Polyacrylonitrile Infra-red Heating

Abstract

It is first determined by the semiempirical quantum chemical model MNDO for a carbon material (CM) structure based on polyacrylonitrile (PAN) heat-treated that the increase of a content N from 14 to 18 atoms in CM monolayers C46N14H10, C44N16H12, and C42N18H14 and a content H from 12 to 22 atoms in CM monolayers C44N16H12 and C44N16H22 leads to the decrease of the binding energy (EB) from 7.40; 7.12 to 6.88 and 6.25 eV, respectively; and to the increase of the differences between the maximum and minimum bond lengths (∆l), between the maximum and minimum valence angles (∆Θ), and between the maximum and minimum local charges (∆q) from 0.176 Å; 12.0°, and 0.487 to 0.238 Å; 20.8°, and 0.613, respectively, and promotes the CM structure curvature. Quantum chemical simulation results are confirmed by the element analysis of CM samples and a nanocomposite FeNi3 / C. As the IR heating temperature is increased from 30 to 500 °С, concenrations N (СN) and H (СH) in the CM and nanocomposite FeNi3 / C are decreased from 27 to 18 and 10 wt % and from 6 to 1 and 0.5 wt %, respectively. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/33647