The Effect of Aluminum Short-Range Ordering on Carbon Dioxide Adsorption in Zeolites
The Effect of Aluminum Short-Range Ordering on Carbon Dioxide Adsorption in Zeolites
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DOI：
10.1021/acs.jpcc.8b03475
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发表时间：
2018-05
影响因子：
3.7
通讯作者：
John M. Findley;P. Ravikovitch;D. Sholl
中科院分区：
文献类型：
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作者：
John M. Findley;P. Ravikovitch;D. Sholl
Al在阳离子沸石中的分布对于控制这些材料的性能是重要的，但是通过实验测量这种分布是具有挑战性的。我们研究了铝有序的范围内的工业相关的沸石对CO2吸附的影响，使用分子模拟的基础上高品质的力场。反向蒙特卡罗方法用于生成具有指定有序度或随机度的Al分布。一系列的Na+交换沸石的结果表明，CO2吸附等温线可以用来区分不同程度的Al有序。良好的协议与实验观察到在有限数量的情况下，信息是独立的Al订购。吸附等温线之间存在的差异，作为Al排序的函数，可以理解的单和双阳离子网站的存在，量化的钠-钠径向分布函数。我们的研究结果表明，测量CO2吸附结合…
The distribution of Al in cationic zeolites is important in controlling the performance of these materials, but it is challenging to measure this distribution experimentally. We examine the effect of Al ordering in a range of industrially relevant zeolites on CO2 adsorption using molecular simulations based on high quality force fields. A Reverse Monte Carlo method is used to generate Al distributions with specified degrees of order or randomness. Results for a range of Na+-exchanged zeolites show that CO2 adsorption isotherms can be used to distinguish between different degrees of Al ordering. Good agreement with experiments is observed in the limited number of cases where information is available independently about Al ordering. The differences that exist among adsorption isotherms as a function of Al ordering can be understood in terms of the existence of single- and dual-cation sites as quantified by Na–Na radial distribution functions. Our results show that measurements of CO2 adsorption combined wit...