LTA和FAU分子筛中烷烃的吸附：分子模拟支持的准平衡热解吸,The Journal of Physical Chemistry C

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LTA和FAU分子筛中烷烃的吸附：分子模拟支持的准平衡热解吸
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-11-25 , DOI: 10.1021/acs.jpcc.9b07907
Andrzej Sławek ₁ , José Manuel Vicent-Luna ₂ , Karolina Ogorzały ₁ , Susana Valencia ₃ , Fernando Rey ₃ , Wacław Makowski ₁ , Sofía Calero ₂

Affiliation

的吸附Ñ从戊烷-烷烃到癸烷（C5-C10）在沸石LTA（ITQ-29和5A）和八面沸石（FAU，脱铝的高二氧化硅的Na-FAU，的NaY，和NaX的）以及支链己烷异构体在FAU通过实验准平衡程序升温脱附和吸附（QE-TPDA）和理论蒙特卡洛分子模拟的方法研究了碳纳米管。研究孔隙度的一种新颖的QE-TPDA方法提供了高质量的碳氢解吸吸附曲线和吸附等压线。观察到长链烷烃在LTA沸石中的独特两步吸附，并根据理论计算结果进行了详细说明。虽然吸附了nFAU中的链烷烃是一个一步的过程，由于在高负荷下强烈的侧向相互作用，它也不会以统一的方式发生。我们还研究了阳离子含量对所研究的吸附剂－吸附剂体系的吸附平衡和能量的影响，发现了吸附热和FAU中阳离子含量之间的非线性关系。还进行了正构烷烃分子堆积的研究，揭示了探针分子的链长与所研究材料的吸附能力之间的关系。

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Adsorption of Alkanes in Zeolites LTA and FAU: Quasi-Equilibrated Thermodesorption Supported by Molecular Simulations

Adsorption of n-alkanes from pentane to decane (C5–C10) in zeolites LTA (ITQ-29 and 5A) and faujasite (FAU, dealuminated high-silica Na-FAU, NaY, and NaX) as well as branched hexane isomers in FAU was investigated by means of experimental quasi-equilibrated temperature-programmed desorption and adsorption (QE-TPDA) and theoretical Monte Carlo molecular simulations. A novel QE-TPDA method of studying porosity provided high-quality desorption–adsorption profiles and adsorption isobars of hydrocarbons. A unique two-step adsorption of long-chain alkanes in LTA zeolites was observed and explained in detail based on the results of the theoretical calculations. Although adsorption of n-alkanes in FAU is a one-step process, it also does not occur in a uniform manner because of strong lateral interactions at high loadings. We also investigated the influence of cation content on adsorption equilibrium and energetics for the studied adsorbent–adsorbate systems, finding a nonlinear relation between heat of adsorption and content of cations in FAU. Investigations on packing of the molecules of n-alkanes were also performed, revealing relations between chain length of the probe molecule and sorption capacity of the studied materials.

更新日期：2019-11-28

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