| SIMULATION MODELING ON THE COORDINATION MECHANISM OF ETHYLENE MONOMER ON VARIOUS PREREDUCED Cr(Ⅱ)O_x/SiO_2 PHILLIPS POLYETHYLENE MODEL CATALYSTS |
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| 引用本文： | 刘柏平.SIMULATION MODELING ON THE COORDINATION MECHANISM OF ETHYLENE MONOMER ON VARIOUS PREREDUCED Cr(Ⅱ)O_x/SiO_2 PHILLIPS POLYETHYLENE MODEL CATALYSTS[J].高分子科学,2008(5). |
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| 作者姓名： | 刘柏平 |
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| 作者单位： | State Key |
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| 基金项目： | the National Natural Science Foundation of China(No.20744004 and No.20774025). |
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| 摘 要： | As one of the most important catalysts in polyethylene industry,Phillips catalyst(CrO_x/SiO_2)was quite unique for its activation by ethylene monomer without using any activator like alkyl-aluminium or MAO.In this work,the density functional theory(DFT)calculation combined with paired interacting orbitals(PIO)method was applied for the theoretical studies on coordination reaction mechanism between ethylene monomer and two model catalysts namely Cr(Ⅱ)(OH)_2(M1) and silsesquioxane-supported Cr(Ⅱ)(M2)as sur...
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| 关 键 词： | Phillips catalyst（CrO_x/SiO_2） Polyethylene Model catalysts Density functional theory（DFT） Paired interacting orbitals（PIO）. |
SIMULATION MODELING ON THE COORDINATION MECHANISM OF ETHYLENE MONOMER ON VARIOUS PREREDUCED Cr(Ⅱ)O_x/SiO_2 PHILLIPS POLYETHYLENE MODEL CATALYSTS |
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| Rui-hua Cheng Zhen Liu Peng-yuan Qiu Shi-liang Zhang Bo-ping Liu.SIMULATION MODELING ON THE COORDINATION MECHANISM OF ETHYLENE MONOMER ON VARIOUS PREREDUCED Cr(Ⅱ)O_x/SiO_2 PHILLIPS POLYETHYLENE MODEL CATALYSTS[J].Chinese Journal of Polymer Science,2008(5). |
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| Authors: | Rui-hua Cheng Zhen Liu Peng-yuan Qiu Shi-liang Zhang Bo-ping Liu |
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| Abstract: | As one of the most important catalysts in polyethylene industry,Phillips catalyst(CrO_x/SiO_2)was quite unique for its activation by ethylene monomer without using any activator like alkyl-aluminium or MAO.In this work,the density functional theory(DFT)calculation combined with paired interacting orbitals(PIO)method was applied for the theoretical studies on coordination reaction mechanism between ethylene monomer and two model catalysts namely Cr(Ⅱ)(OH)_2(M1) and silsesquioxane-supported Cr(Ⅱ)(M2)as surfac... |
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| Keywords: | Phillips catalyst(CrO_x/SiO_2) Polyethylene Model catalysts Density functional theory(DFT) Paired interacting orbitals(PIO) |
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