Mechanism of synthesis of vinyl chloride catalyzed by carbon load bivalent metal catalyst RCl<sub>2</sub>/C: a density functional theoretical study

Abstract

Polyvinyl chloride is widely used in industry due to its many properties, and polyvinyl chloride is produced by the polymerization of vinyl chloride monomer. The process of production of vinyl chloride is related to catalyst activity, catalyst carrier and catalyst poisoning effect. In this paper, by using graphene to simulate the surface of activated carbon structure surface, the catalytic mechanism and the feasible reaction channels of synthesis for vinyl chloride catalyzed by RCl2/C (R=Hg2 +, Pt2 +, Cu2 +, Pd2 +, Mg2 +, Cd2+) were theoretically studied under the carbon load conditions. By comparing the activation energy of the velocity control steps of different paths, the optimal reaction channel was determined, and the new reaction channels have been found. Furthermore, the relationship between the catalytic activity of each catalyst and its microscopic properties was analyzed, and the relationship between the reaction activation energy and energy gap of catalyst was also discussed. At the same time, we have studied the poisoning effect of the series of catalysts, and the synthesis catalyst of vinyl chloride was optimized by comparing the characteristics of series catalysts. The results of some experiments are well explained from this work, and our results also provide useful information for the production of vinyl chloride industry.