The atomic defects on the (104) and (110) surfaces of the MgCl<sub>2</sub>-supported Ziegler–Natta catalyst: a periodic DFT study
Xing Guo, Yunqi Shao, Jun Luo, Zhen Liu, Bo Liu
Abstract
This work presents a DFT study on the effects of atomic defects in the MgCl 2 -supported Ziegler–Natta catalyst. The adsorption behaviours of TiCl 4 and internal donors on the ideal and defective MgCl 2 (104) and (110) surfaces were investigated.
Topics & Concepts
NattaCatalysisAdsorptionChemistryPhysical chemistryMaterials scienceChemical engineeringCrystallographyOrganic chemistryEngineeringPolymerPolymerizationAmmonia Synthesis and Nitrogen ReductionAdvanced Chemical Physics StudiesCatalytic Processes in Materials Science