Theoretical study of the monomer reaction mechanism on phillips CrO x/SiO2 catalyst using density functional theory (DFT) and paired interacting orbitals (PIO) methods

Molecular Simulation

Volumn 30, Issue 13-15, 2004, Pages 963-971

  Liu, Boping ^a   Fang, Yuwei ^a   Terano, Minoru ^a  

^a JAPAN ADVANCED INSTITUTE OF SCIENCE AND TECHNOLOGY   (Japan)

Author keywords

Chromic acid; Density functional theory (DFT); Ethylene; Monochromate site; Paired interacting orbitals (PIO); Phillips CrOx SiO2 catalyst

Indexed keywords

ACTIVATION ANALYSIS; CATALYSIS; CHROMIUM COMPOUNDS; ETHYLENE; MOLECULAR WEIGHT; MONOMERS; POLYMERIZATION; PROBABILITY DENSITY FUNCTION;

CHROMIC ACID; MONOCHROMATE SITE; PAIRED INTERACTING ORBITALS (PIO); PHILLIPS CROX/SIO2 CATALYST;

SILICON COMPOUNDS;

EID: 11144351007     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020412331298711     Document Type: Conference Paper

References (21)

1. Gaspar, A.B., Brito, J.L.F. and Dieguez, L.C. (2003) " Characterization of chromium species in catalysts for dehydrogenation and polymerization", J. Mol. Catal. A: Chem. 203, 251.
2. Schmid, R. and Ziegler, T. (2000) "Ethylene-polymerization by surface supported Cr(IV) species: possible reaction mechanisms revisited by theoretical calculations", Can. J. Chem, 78, 265.
3. Espelid, Ø. and Børve, K.J. (2002) "Molecular-level insight into Cr/silica Phillips-type catalysts: polymerization-active mononuclear chromium sites", J. Catal. 205, 366.
4. 2 Phillips catalyst: time and temperature resolved IR studies", J. Mol. Catal. A: Chem. 204-205, 527.
5. 2 catalyst by XPS and EPMA", J. Mol. Catal. A: Chem. 172, 227.
6. 2 catalyst probed by XPS, TPD and EPMA", J. Mol. Catal. A: Chem. 184, 387.
7. 2 catalyst during induction period", J. Mol. Catal. A: Chem. 201, 189.
8. Pullukat, T.J. and Hoff, R.E. (1999) "Silica-based Ziegler-Natta catalysts: a patent review", Catal. Rev.: Sci. Eng. 41, 389.
9. McDaniel, M. (1985) "Supported chromium catalysts for ethylene polymerization", Adv. Catal. 33, 47.
10. Weckhuysen, B.M. and Schoonheydt, R.A. (1999) "Olefin polymerization over supported chromium oxide catalysts", Catal. Today 51, 215.
11. Limberg, C., Köppe, R. and Schnöckel, H. (1998) "Matrix isolation and characterization of a reactive intermediate in olefin oxidation with chromyl chloride", Angew. Chem. Int. Ed. 37, 496.
12. Boero, M., Parrinello, M. and Terakura, K. (1998) "First principles molecular dynamics study of Ziegler-Natta heterogeneous catalysis", J. Am. Chem. Soc. 120, 2746.
13. Seth, M. and Ziegler, T. (2003) "Polymerization properties of a heterogeneous Ziegler-Natta catalyst modified by a base: a theoretical study", Macromolecules 36, 6613.
14. Fujimoto, H., Yamasaki, T., Mizutani, H. and Koga, N. (1985) "A theoretical study of olefin insertion into Ti-C and Ti-H bonds. An analysis by paired interacting orbitals", J. Am. Chem. Soc. 107, 6157.
15. Kuribayashi, H.K., Koga, N. and Morokuma, K. (1992) "An ab initio MO study on ethylene and propylene insertion into the Ti-CH3 bond in Ch3TiCl2+ as a model of homogeneous olefin polymerization", J. Am. Chem. Soc. 114, 2359.
16. Fujimoto, H., Koga, N. and Hataue, I. (1984) "Orbital transformation in configuration analysis. A simplification in the description of charge transfer", J. Phys. Chem. 88, 3539.
17. Fukui, K., Yonezawa, T. and Shingu, H. (1952) "A molecular orbital theory of reactivity in aromatic hydrocarbons", J. Chem. Phys. 20, 722.
18. Shiga, A. (1999) "Theoretical study of ethylene polymerization on Ziegler-Natta catalysts and on metallocene catalysts", J. Mol. Catal. A: Chem. 146, 325.
19. Shiga, A., Kawamura, H., Ebara, T., Sasaki, T. and Kikuzono, Y. (1989) "A theoretical study of the insertion of olefins into Ti-methyl bonds by 'Paired Interacting Orbitals'", J. Organomet. Chem. 366, 95.
20. Fujimoto, H. (1987) "Paired interacting orbitals: a way of looking at chemical interaction", Acc. Chem. Res. 20, 448.
21. Johnson, J.R.T. and Panas, I. (2000) "Water adsorption and hydrolysis on molecular transition metal oxides and oxyhydroxides", Inorg. Chem. 39, 3181.