MgCl2 -supported Ziegler-Natta catalysts: A DFT-D ‘flexible-cluster’ approach. TiCl4 and probe donor adducts

In this paper we introduce a DFT‐D ‘flexible‐cluster’ approach to the computational modeling of MgCl2‐supported Ziegler‐Natta catalysts. The adsorption of TiCl4 and probe donor molecules on plain and defective lateral terminations of monolayered MgCl2 clusters was studied allowing for full structure relaxation by means of modern DFT methods including dispersion corrections. The approach offers a good compromise between speed and accuracy, and has great potential for realistic simulations of the catalytic species in industrially relevant formulations. In particular, compared with periodic DFT‐D descriptions, it is better able to capture the features of real nano‐sized and highly disordered primary catalyst particles with complex adsorbate compositions.