Model construction and optimization of molecule structure of coal-based grapheme oxide from Jingxi coal

With the development of coal-based carbon materials,graphene,graphene oxide and other two-dimensional carbon nano materials have become an important research field in new carbon materials. In order to clarify the chemical composition and molecular structure characteristics of coal based graphene oxide,coal based graphene oxide was prepared by modified Hummers oxidation-reduction method with anthracite from No.8 coal seam of Jurassic Mentougou coal measures in Xishan mining area of Beijing as carbon raw material. The roximate and ultimate analysis of Jingxi coal sample and demineralization coal sample were carried out. The results shown that Jingxi coal is low ash yield,low volatile and ultra-low sulfur anthracite with good quality. After demineralization,the ash yield of Jingxi anthracite decreased from 9.26 wt% to 0.65 wt%,indicating that the minerals have been effectively removed. The prepared graphene oxide was analyzed by 13C-NMR,SEM,EDS and XPS. The data were analyzed and fitted by Origin,and the element ratio and structure parameters of the product were obtained. The results showed that the aromatic structure of Jingxi coal based graphene oxide was mainly benzene,naphthalene,anthracene and phenanthrene; the aliphatic carbon was in the form of methylene and cycloalkanes,in which the oxygen containing functional groups were mainly phenolic hydroxyl and ether oxy,and also contained a large number of carboxyl groups. On the basis of the analysis data,the molecular structure model of Jingxi coal based graphene oxide was constructed and modified by the 13C-NMR prediction software ACD/CNMR predictor. The molecular structure model of GO-JX was consistent with the experimental NMR spectra.