Violations of Löwenstein's rule in zeolites,Chemical Science

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Violations of Löwenstein's rule in zeolites
Chemical Science ( IF 7.6 ) Pub Date : 2017-09-05 00:00:00 , DOI: 10.1039/c7sc02531a
Rachel E. Fletcher _{1,

2,

3,

4} , Sanliang Ling _{1,

2,

3,

4} , Ben Slater _{1,

2,

3,

4}

Affiliation

Zeolites, microporous aluminosilicates, are amongst the most widely used catalysts in the petrochemical industry. Zeolite catalytic functionality is influenced by the location of tetrahedral alumina and associated counter-cations in the aluminosilicate framework, yet little is definitively known about the factors that govern the framework aluminium arrangement. It is generally accepted that all zeolites obey Löwenstein's rule of “aluminium avoidance”, and that –Al–O–Al– bond formation is forbidden. Here, we describe an unprecedented screening of aluminium distribution in catalytically active zeolite SSZ-13 (CHA) in both its protonated and sodium-containing forms, H-SSZ-13 and Na-SSZ-13, using density functional theory (DFT). We predict violations of Löwenstein's rule in high and low silica H-SSZ-13 and other protonated frameworks considered in this investigation: H-LTA, H-RHO, H-ABW and H-MOR. The synthetic realisation of these zeolites could spur the development of new catalytic routes and materials, and the optimisation of existing zeolite catalysts.

中文翻译：

违反Löwenstein规则的沸石

沸石，微孔铝硅酸盐，是石化工业中使用最广泛的催化剂之一。沸石催化功能受铝硅酸盐骨架中四面体氧化铝和相关抗衡阳离子的位置的影响，但对于决定骨架铝排列的因素知之甚少。一般认为，所有沸石均遵循洛文斯坦的“避免铝”规则，并且禁止形成–Al–O–Al–键。在这里，我们描述了使用密度泛函理论（DFT）对质子化和含钠形式的H-SSZ-13和Na-SSZ-13催化活性沸石SSZ-13（CHA）中的铝分布进行空前的筛选。我们预计会违反Löwenstein' 在本研究中考虑的高低硅H-SSZ-13和其他质子化构架中的规则：H-LTA，H-RHO，H-ABW和H-MOR。这些沸石的合成实现可以促进新的催化路线和材料的开发，以及现有沸石催化剂的优化。

更新日期：2017-09-20

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