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Mechanistic Studies of Reduction and Initiation over the Vanadium-Oxide Polyethylene Catalyst
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-01-25 , DOI: 10.1021/acs.jpcc.0c08308 Kaimin Liu 1 , Zhen Liu 1 , Ruihua Cheng 1 , Xuelian He 1 , Boping Liu 2
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-01-25 , DOI: 10.1021/acs.jpcc.0c08308 Kaimin Liu 1 , Zhen Liu 1 , Ruihua Cheng 1 , Xuelian He 1 , Boping Liu 2
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Supported vanadium oxides are one of the most promising candidates for ultrahigh molecular weight polyethylene, and cocatalysts play a key role in this system. In this work, a fundamental insight into the reduction and initiation of the heterogeneous vanadium-oxide catalyst has been gained. Both cocatalyst and ethylene are utilized as reductants to investigate the distinction between the Phillips catalyst and the vanadium-oxide catalyst. This study also describes the possible active metal centers existing on the surface of the silica support and their feasible interactions with reductants. The energy barrier difference demonstrates that there is a distinction between cocatalyst reduction and ethylene reduction. The V–O–V site is the most active site among the three different sites with a relatively low Gibbs free energy according to density functional theory calculations, which is in agreement with the wide molecular weight distribution, and alkylation with a cocatalyst seems to be more feasible than ethylene with the breaking of the V–O bond to promote ethylene insertion. The results highlight the significance of the cocatalyst for the vanadium-oxide catalyst compared with ethylene.
中文翻译：
钒氧化物聚乙烯催化剂的还原和引发机理研究
负载的钒氧化物是超高分子量聚乙烯最有希望的候选者之一，助催化剂在该系统中起关键作用。在这项工作中，已经获得了对异质钒氧化物催化剂的还原和引发的基本认识。助催化剂和乙烯均用作还原剂，以研究Phillips催化剂和钒氧化物催化剂之间的区别。这项研究还描述了二氧化硅载体表面上可能存在的活性金属中心及其与还原剂的可行相互作用。能量垒的差异表明助催化剂还原和乙烯还原之间存在区别。根据密度泛函理论计算，V–O–V位点是三个不同位点中最活跃的位点，吉布斯自由能相对较低，这与较宽的分子量分布相符，并且与助催化剂的烷基化似乎是通过破坏V–O键来促进乙烯插入，比乙烯更可行。结果突出了与乙烯相比，助催化剂对于钒氧化物催化剂的重要性。
更新日期：2021-02-04
中文翻译：
钒氧化物聚乙烯催化剂的还原和引发机理研究
负载的钒氧化物是超高分子量聚乙烯最有希望的候选者之一，助催化剂在该系统中起关键作用。在这项工作中，已经获得了对异质钒氧化物催化剂的还原和引发的基本认识。助催化剂和乙烯均用作还原剂，以研究Phillips催化剂和钒氧化物催化剂之间的区别。这项研究还描述了二氧化硅载体表面上可能存在的活性金属中心及其与还原剂的可行相互作用。能量垒的差异表明助催化剂还原和乙烯还原之间存在区别。根据密度泛函理论计算，V–O–V位点是三个不同位点中最活跃的位点，吉布斯自由能相对较低，这与较宽的分子量分布相符，并且与助催化剂的烷基化似乎是通过破坏V–O键来促进乙烯插入，比乙烯更可行。结果突出了与乙烯相比，助催化剂对于钒氧化物催化剂的重要性。
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