The purpose of the work is to establish the possibility of obtaining expanded graphite of high purity (carbon content more than 99.5 % wt.) from flotation-enriched graphite (carbon content 94–97 % wt.) by combining into one process intercalation of graphite with a solution of potassium dichromate in concentrated sulfuric acid with subsequent hydrolysis, and chemical purification using solutions of ammonium bifluoride in sulfuric or hydrochloric acid and Trilon B in an alkaline buffer as purification reagents, and to confirm this possibility by quantum chemical calculations. It has been experimentally shown that combining oxidized graphite synthesis and its chemical purification into one process allows obtaining expanded graphite of high purity, with a carbon content of 99.75–99.85 % wt. The methods of X-ray diffraction and thermogravimetry show that the interaction of oxidized graphite (the residual compound of intercalation of graphite with sulfuric acid) with cleaning reagents does not reduce the ability to expand. The magnitude of the mass loss of oxidized graphite according to various variants of chemical post-cleaning and the temperature range of such loss remain practically unchanged. Quantum chemical calculations of the adsorption energy (∆Eads) of one molecule of Trilon B on the surface of a graphene-like plane (GLP), the complexation reaction of metal sulfates, the energy effect of the interaction of Trilon B with sulfates of alkaline earth metals in an aqueous solution, and with the participation of the surface of the graphene plane were carried out using the GAMESS (US) program by the density functional theory (DFT) method with the B3LYP functional and the 6-31G(d,p) basis set, taking into account the Grimme D3 dispersion correction within the PCM polarizable continuum. The results of the analysis of quantum chemical calculations indicate that the Trilon B molecule is better physically sorbed on the oxidized GLP (–412 kJ/mol) than on its native form (–188 kJ/mol). The values of the energy effect of the complexation of magnesium and calcium cations with Trilon B have a negative value both in an aqueous solution and in the presence of the oxidized form of GLP. This indicates the thermodynamic probability of this process, which is consistent with the experimental results. Regardless of the nature of the cation, its interaction with Trilon B is thermodynamically more likely in an aqueous solution than in the adsorbed state on the surface of oxidized GLP.
