Competitive adsorption mechanism of thiophene with benzene in FAU zeolite: The role of displacement

被引：33
作者：
Dang, Shanqing [1 ]
Zhao, Liang [1 ]
Yang, Qing [1 ]
Zheng, Meng [1 ]
Zhang, Jingjing [1 ]
Gao, Jinsen [1 ]
Xu, Chunming [1 ]
机构：
[1] China Univ Petr, State Key Lab Heavy Oil Proc, 18 Fuxue Rd, Beijing 102249, Peoples R China
来源：
CHEMICAL ENGINEERING JOURNAL | 2017年 / 328卷
基金：
中国国家自然科学基金;
关键词：
Competitive adsorption mechanism; Displacement; Thiophene; Benzene; FAU zeolite; FUEL-CELL APPLICATIONS; SODIUM-Y-ZEOLITE; ALL-SILICA Y; SELECTIVE ADSORPTION; JET FUEL; DESULFURIZATION PERFORMANCE; DEEP DESULFURIZATION; COMPUTER-SIMULATION; MOLECULAR-DYNAMICS; SURFACE-REACTIONS;
D O I：
10.1016/j.cej.2017.07.011
中图分类号：
X [环境科学、安全科学];
学科分类号：
08 ; 0830 ;
摘要：
To explore the whole process of competitive relationship changing with increasing adsorption amount, the competitive adsorption mechanism of benzene/thiophene in siliceous faujasite (FAU) zeolite from infinite dilution to saturation adsorption was analyzed through grand canonical ensemble Monte Carlo simulations for the first time. Results showed that the competitive adsorption mechanism transferred from "ideal-displacement adsorption" to "insertion-displacement adsorption" with an inflection point of 40 molecule/UC, as the total loading amount of benzene and thiophene grew. At "ideal-displacement adsorption" stage, both benzene and thiophene molecules adsorbed ideally on S and W sites. Meanwhile, as the total loading closed to 40 molecule/UC, increasing amount of thiophene on favorable S adsorption sites was displaced by benzene and migrated to W sites. Comparatively, at "insertion-displacement adsorption" stage, benzene molecules continued displacing some thiophene adsorbed on S sites when the total loading increased. The displaced thiophene inserted near the center of the supercage. The transformation in this competitive adsorption mechanism was due to the interaction energy. Besides, higher thiophene concentration, adsorption temperatures and ratios of Si/Al to some extent contributed to the increase in the selectivity for thiophene. (c) 2017 Elsevier B.V. All rights reserved.
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收藏
页码：172 / 185
页数：14
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