2018 Volume 61 Issue 3 Pages 182-190
A major bottleneck of computational chemistry in heterogeneous catalysis is found at the difficulty and resultant inaccuracy of molecular models for catalyst surfaces. Here, we review our recent efforts to establish a high-precision molecular model of heterogeneous Ziegler-Natta catalysts for olefin polymerization, which was mainly based on the validation of potential molecular models for a set of experimentally known facts in density functional calculations. The coadsorption of donor molecules with Ti mononuclear species on MgCl2 surfaces is proposed as an experimentally consistent molecular model, and its successful utilization in a structure-performance relationship study for donors is described.
