Theoretical Investigation of Active Sites at the Corners of MgCl2Crystallites in Supported Ziegler–Natta Catalysts

2012 ◽  
Vol 45 (9) ◽  
pp. 3695-3701 ◽  
Author(s):  
Andrea Correa ◽  
Raffaele Credendino ◽  
Jochem T. M. Pater ◽  
Giampiero Morini ◽  
Luigi Cavallo
Keyword(s):  
Theoretical Investigation ◽  
Active Sites ◽  
Ziegler Natta Catalysts

Energy Distribution of Active Sites in Heterogeneous Ziegler-Natta Catalysts. Method of Study of Active Site Non-Uniformity

1999 ◽  
pp. 89-96 ◽  
Author(s):  
L. A. Novokshonova ◽  
N. Yu Kovaleva ◽  
Yu A. Gavrilov ◽  
V. G. Krasheninnikov ◽  
T. A. Ladygin ◽  
...  
Keyword(s):  
Energy Distribution ◽  
Active Site ◽  
Active Sites ◽  
Ziegler Natta Catalysts

Study of energy distribution of active sites in heterogeneous Ziegler-Natta catalysts

1997 ◽  
Vol 39 (1) ◽  
pp. 59-65 ◽  
Author(s):  
Lyudmila A. Novokshonova ◽  
Natalia Yu. Kovaleva ◽  
Yurii A. Gavrilov ◽  
Vadim G. Krasheninnikov ◽  
Ilia O. Leipunskii ◽  
...  
Keyword(s):  
Energy Distribution ◽  
Active Sites ◽  
Ziegler Natta Catalysts

Precise arguments on the distribution of stereospecific active sites on MgCl2-supported ziegler-natta catalysts

2004 ◽  
Vol 213 (1) ◽  
pp. 7-18 ◽  
Author(s):  
Boping Liu ◽  
Takashi Nitta ◽  
Hisayuki Nakatani ◽  
Minoru Terano
Keyword(s):  
Active Sites ◽  
Ziegler Natta Catalysts

New Evidence on the Nature of the Active Sites in Heterogeneous Ziegler−Natta Catalysts for Propene Polymerization

1997 ◽  
Vol 30 (16) ◽  
pp. 4786-4790 ◽  
Author(s):  
Vincenzo Busico ◽  
Roberta Cipullo ◽  
Giovanni Talarico ◽  
Anna Laura Segre ◽  
John C. Chadwick
Keyword(s):  
Active Sites ◽  
Propene Polymerization ◽  
New Evidence ◽  
Ziegler Natta Catalysts

Theoretical investigation of CO adsorption on Rhn (n = 3–13) clusters

2009 ◽  
Vol 87 (7) ◽  
pp. 824-831 ◽  
Author(s):  
Sharan Shetty ◽  
Sebastian Strych ◽  
A. P.J. Jansen ◽  
Rutger A. van Santen
Keyword(s):  
Charge Density ◽  
Theoretical Investigation ◽  
Magnetic Moment ◽  
Active Sites ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Approach ◽  
Charge Density Difference ◽  
Stable Clusters ◽  
Adsorption Of Co

The adsorption of CO onto Rhn (n = 3–13) clusters has been investigated using the density functional approach. Stable active sites for CO adsorption such as top, bridge, and hollow have been identified on these clusters. Our results show that CO mostly prefers the bridge or top site, except on the Rh4 and Rh11 clusters where it prefers hollow sites. Rh6 demonstrates two different active sites of almost equal energies for CO adsorption. Highly stable clusters show weak CO adsorption behavior. We also observe that the magnetic moment of the clusters is usually reduced after the CO adsorption. The preference of the active sites for CO adsorption has been analyzed using the charge density difference plots.

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