Strain effect and dual initiation pathway in Cr^III/SiO₂ polymerization catalysts from amorphous periodic models

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• 作者：Leonard Floryan^a ; Andrá ; s P. Borosy^a ; Francisco Nú ; ñ ; ez-Zarur^a ; ^b ; Aleix Comas-Vives^a ; ^{comas@inorg.chem.ethz.ch} ; Christophe Copé ; ret^a ; ^{ccoperet@inorg.chem.ethz.ch}
• 关键词：CrIII sites ; Silica ; Olefin polymerization ; Amorphous model ; CH activation ; Ethylene insertion
• 刊名：Journal of Catalysis
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：346
• 期：Complete
• 页码：50-56
• 全文大小：1416 K
• 卷排序：346

文摘

Realistic amorphous models were constructed for CrIII single sites on a highly dehydroxylated SiO2 surface. The strain of the support plays a critical role in the initiation of ethylene polymerization. For more strained sites the insertion of ethylene into the CrO bond is the preferred pathway of ethylene polymerization. For less strained sites the CH activation of ethylene and the ethylene insertion into the CrO bond are competing pathways.