Presentation Information
[2D11]Spectroscopic study of Ziegler-Natta catalysts via non-empirical structure determination
○João Marcos da Silveira1, Hiroki Chikuma1, Gentoku Takasao2, Toshiaki Taniike1 (1. Japan Advanced Institute of Science and Technology, 2. King Abdullah University of Science and Technology)
Keywords:
Ziegler-Natta catalyst,phthalate,infrared
Phthalates are one of the best performing families of internal donors used in the supported Ziegler-Natta catalyst, however there are still many unknowns about their state on the system and how they are capable of improving it. Vibrational frequency calculations have been previously employed, in conjunction with experimental IR, to study the adsorption of this important component on the MgCl2 support. In this work, we leveraged our non-empirically determined database of catalyst nanoclusters to obtain the simulated vibrational spectrum of a population representative of the diversity found in the real system. The consequences of phthalate adsorption to a finite nanocluster on the vibrational frequencies and intensities were investigated.