Hydrochlorination Of Acetylene Using Non-mercury Catalyst Catalyst: A Study Of The Reaction Mechanism

Polyvinyl chloride (PVC) production main methods are ethylene method and calciumcarbide method. Calcium carbide method has become a major method of PVC production inChina. Calcium carbide method PVC production mainly adopts the technology of theacetylene and HCl bonus production of vinyl chloride, this process of mercury in loadactivated carbon as the catalyst. Chlorinated mercury easy sublimation, toxicity, in reactionduring catalyst deactivation caused to sublimate and loss of chlorinated mercury will destroybiological and environmental. Therefore, the development the mercury free series catalyst ofenvironmental protection about the acetylene hydrochlorinate is one core subject of calciumcarbide method PVC industry technical innovation.The molecular simulation is refers to the use of theoretical methods and computingtechnology, analog or simulation of micro molecular motion behavior, widely used in thecalculation of chemistry, the computational biology, materials science, small to a singlechemical molecules to complex biological system or material system can be used to study theobject of it.This article used the molecular simulation method to simulate the catalyst of differentconcentrations of the catalytic mechanism. The quantum chemical density functional theorysimulation was used to the AuCl3catalytic hydrogen chloride reaction mechanism of theacetylene.Using flat model to calculate the acetylene adsorption on CuCl (111) surface, got stableadsorption configuration, absorption energies, the best adsorption bits. Through the analysisof orbital theory two-component catalyst of the interaction of the mechanism is analyzed. Toobtain the result is as follows:（1）AuCl3catalyst multilayer the adsorption could be cause acetylene itself born growthchain polymerization unsaturated hydrocarbons or aromatics deposit on the catalyst surfaceformation carbon, leading to the cause of the loss of activity.（2）Acetylene adsorption on CuCl (111) surface is physical adsorption, adsorptionactivity center around Cu atom.（3）Metal chloride with acetylene hydrogen chloride whether the catalytic activityresponse depends on the metal chloride whether can be formed with acetylene moleculescatalytic activity of metal chloride-acetylene complex.