Theoretical Research Of Vinyl Chloride Non-mercury Catalysts Based On Redutcase Theoretical Model

Nowadays, the coal chemical production of vinyl chloride mainly uses mercuric chloride as a catalyst, causing serious environmental pollution. Find alternative non-mercury catalysts are the industry’s hotspot, a mass of studies focused on the metallic catalyst. But the main problems we faced are the pricey cost of noble metal catalysts and the low efficiency of the base metal catalysts. In this study, we mainly discussed a theoretical study of a new non-mercury catalyst which based on the prototype of the biological reductase after the comparison the characteristics of the metal catalysts and microbial transformation.Firstly, the experiment of the reduction of acetylene found that nitroreductase may has the reduction capability, but the conversion rate is small. The conversion rate of acetylene by nitrogenase is1.73%maximum, which shows high efficiency, and it is hard to inactivation. Ultrasonic treatment has effect to raise the conversion rate of acetylene.According to the reaction between acetylene and nitrogenase, we used the molecular simulation to discuss the reduction mechanism of them, found that activity pocket of acetylene reaction which is located nearby the FeMo-co. It shows that the FeMo-co may be involved in acetylene reduction as an activity cofactor. Comparing the nitrogenase with other reductase, we found that Gly356and Gly357, which located nearby the activity cofactor, may play an important role in the reduction. We also found that each reductase has a similar secondary protein structure compared with nitrogenase, and the nitroreductase has the longest similar secondary structure chain and nearest with activity cofactor, respectively, with the nitrogenase.In this paper, we compared the catalytic mechanism of the metallic non-mercury catalysts with nitrogenase. In the study of non-mercury catalysts we found out that copper chloride catalyst have highest conversion rate which can reach54%at130℃and inactivation will occur at6h after the start of the reaction, which will accelerate with temperature increasing. We compared the similarities and differences between metallic catalysts and reductase on the mechanism through which they reduce acetylene, and used the molecular simulation to simulate the configuration of the new type of synthesis catalyst which composed with metallic catalyst and reductase. New types of the compound catalyst carrier are prepared by activated carbon and chitosan, which loading capacity will increase with temperature decreasing. When the concentration of the solution was1000mg·L-1, the carrier could carry nearly8mg copper chloride in each gram,which shows its load capacity.