Premium
Coadsorption and Support‐Mediated Interaction of Ti Species with Ethyl Benzoate in MgCl 2 ‐Supported Heterogeneous Ziegler‐Natta Catalysts Studied by Density Functional Calculations
Author(s) -
Taniike Toshiaki,
Terano Minoru
Publication year - 2007
Publication title -
macromolecular rapid communications
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.348
H-Index - 154
eISSN - 1521-3927
pISSN - 1022-1336
DOI - 10.1002/marc.200700363
Subject(s) - catalysis , ethyl benzoate , adsorption , crystal (programming language) , electron transfer , density functional theory , electron density , electron donor , crystallography , ziegler–natta catalyst , chemistry , electron , materials science , computational chemistry , organic chemistry , physics , quantum mechanics , computer science , programming language , ethylene
We have firstly examined how the presence of ethyl benzoate (EB) close to the Ti species affects its stability and charge density on single crystal MgCl 2 (110) and (100) surfaces by periodic density functional calculations. The energetic modification upon the coadsorption of EB and the Ti species was quite slight on both the (110) and (100) surfaces, which implies the random placement of these adsorbents on the support. The electron transfer from EB to the support enhanced the electron negativity of the Ti species on the (110) surface. In contrast, the electron that was donated from EB to the support never moved into the Ti species on the (100) surface. These results suggest that the addition of EB into the catalyst system introduces coadsorption‐induced active sites selectively on the (110) surface.