Solvent Effect in Heterogeneous Catalytic Selective Hydrogenation of Nitrile Butadiene Rubber: Relationship between Reaction Activity and Solvents with Density Functional Theory Analysis

摘要

Herein, a systematical investigation is devoted to explore nitrile butadiene rubber (NBR) hydrogenation activity and selectivity in different organic solvents, and the dependence between reactivity and solvent is revealed with the assistance of the density functional theory (DFT). The results show that the electron-pair donor solvents have better performance in NBR hydrogenation activity than the weak electron-pair acceptor solvents, but they do not modify the selectivity to HNBR that always keeps up to 100%. A direct correlation between reactivity and hydrogen bond acceptance ability (beta) is discovered in both solvent families and the higher beta, the better hydrogenation performance. The preferred solvent is cyclohexanone with hydrogenation degree of 91.4% in 10 minutes and the highest conversion of 94.2%. Our contribution is to provide useful information about solvent and solvent effect on the hydrogenation of NBR and gain new insight into NBR hydrogenation reaction process.