Investigating Phthalate and 1,3-Diether Coverage and Dynamics on the (104) and (110) Surfaces of MgCl2-Supported Ziegler鈥揘atta Catalysts

详细信息    查看全文

• 作者：Raffaele Credendino ; Dario Liguori ; Giampiero Morini ; Luigi Cavallo
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：April 17, 2014
• 年：2014
• 卷：118
• 期：15
• 页码：8050-8058
• 全文大小：472K
• 年卷期：v.118,no.15(April 17, 2014)
• ISSN：1932-7455

文摘

In this work we present a systematic DFT analysis of the effect of surface coverage on the coordination properties of two industrial Lewis bases, dimethyl phthalate and 9,9-bis(methoxymethyl)fluorene, to the (104) and (110) surfaces of MgCl₂. Further, we investigated several possible migration pathways for the migration of the Lewis bases on the same MgCl₂ monolayer. Our study clearly shows that complete coverage of the Mg vacancies on the surface by coordinating dimethyl phthalate or 9,9-bis(methoxymethyl)fluorene is hampered by steric repulsion between vicinally coordinated donor molecules. Further, our study clearly indicates that both dimethyl phthalate and 9,9-bis(methoxymethyl)fluorene migration on the same MgCl₂ monolayer on the (104) and (110) surfaces basically requires donor dissociation.