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Density Functional Calculations for Electronic and Steric Effects of Ethyl Benzoate on Various Ti Species in MgCl 2 ‐Supported Ziegler‐Natta Catalysts
Author(s) -
Taniike Toshiaki,
Terano Minoru
Publication year - 2008
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.200751414
Subject(s) - steric effects , adsorption , catalysis , ethyl benzoate , electronic effect , density functional theory , materials science , chemistry , inorganic chemistry , crystallography , computational chemistry , stereochemistry , organic chemistry
Possible coadsorption states of Ti mononuclear species and ethyl benzoate (EB) and their interaction on MgCl 2 (110) and (100) surfaces were investigated with periodic density functional calculations in order to obtain the microscopic understanding about how EB affects the steric and electronic natures of the Ti species. EB was unlikely to be attached to the TiCl 4 species on both the MgCl 2 (110) and (100) surfaces. The coadsorption of EB at Mg 2+ ions near the Ti species was as favorable as the separate adsorption, which implied the random placement of these adsorbants in the final catalyst. The charge redistributions upon coadsorption among the Ti species, EB and the support were found to be dependent on the surface structures: the electron density of the Ti speceies was rather decreased by the coadsorption on the (100) surface, while that of the Ti species was enhanced due to the support‐mediated electron transfer from EB on the (110) surface. It was suggested that the presence of EB close to the Ti species should generate donor‐related active sites selectively on the (110) surface.