MgCl2‐supported Ziegler‐Natta catalysts: A DFT‐D 'flexible‐cluster' approach. TiCl4 and probe donor adducts. Issue 21 (4th September 2018)

• Record Type: Journal Article
• Authors: Breuza, Emanuele; Antinucci, Giuseppe; Budzelaar, Peter H. M; Busico, Vincenzo; Correa, Andrea; Ehm, Christian
• Is Part Of: International journal of quantum chemistry. Volume 118:Issue 21(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-09-04
• Subjects: cluster -- DFT -- dispersion -- titanium -- Ziegler‐Natta catalysts; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25721
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: 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. Abstract : A DFT‐D 'flexible‐cluster' approach is introduced to the computational modeling of MgCl2 ‐supported Ziegler‐Natta catalysts. In this approach, "rectangular" clusters are isolated from crystalline magnesium dichloride monolayer. These monolayer clusters with dimensions close to real coherent domains are simulated allowing for full structure relaxation by means of modern DFT methods, including dispersion corrections.