All-silica zeolites screening for capture of toxic gases from molecular simulation

doi:10.1016/j.cjche.2018.02.025

Chinese Journal of Chemical Engineering ›› 2019, Vol. 27 ›› Issue (1): 174-181.DOI: 10.1016/j.cjche.2018.02.025

• Chemical Engineering Thermodynamics • 上一篇下一篇

All-silica zeolites screening for capture of toxic gases from molecular simulation

Zhiguo Yan¹, Sai Tang¹, Xumiao Zhou¹, Li Yang¹, Xingqing Xiao², Houyang Chen³, Yuanhang Qin¹, Wei Sun¹

1 Key Laboratory of Green Chemical Process of Ministry of Education, Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei Province, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, China;
2 Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC 27695-7905, USA;
3 Department of Chemical and Biological Engineering, State University of New York at Buffalo, Buffalo, NY 14260-4200, USA

收稿日期:2017-11-12 修回日期:2018-02-06 出版日期:2019-01-28 发布日期:2019-01-31
通讯作者: Li Yang
基金资助:
Supported by the National Natural Science Foundation of China (21406172) and the Natural Science Foundation of Hubei Province, China (2016CFB388 and 2013CFA091).

All-silica zeolites screening for capture of toxic gases from molecular simulation

Zhiguo Yan¹, Sai Tang¹, Xumiao Zhou¹, Li Yang¹, Xingqing Xiao², Houyang Chen³, Yuanhang Qin¹, Wei Sun¹

1 Key Laboratory of Green Chemical Process of Ministry of Education, Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei Province, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, China;
2 Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC 27695-7905, USA;
3 Department of Chemical and Biological Engineering, State University of New York at Buffalo, Buffalo, NY 14260-4200, USA

Received:2017-11-12 Revised:2018-02-06 Online:2019-01-28 Published:2019-01-31
Contact: Li Yang
Supported by:
Supported by the National Natural Science Foundation of China (21406172) and the Natural Science Foundation of Hubei Province, China (2016CFB388 and 2013CFA091).

摘要/Abstract

摘要： The exhaust gases, including SO₂, NH₃, H₂S, NO₂, NO, and CO, are principal air pollutants due to their severe harms to the ecological environment. Zeolites have been considered as good absorbent candidates to capture the six exhaust gases. In this work, we performed grand canonical ensemble Monte Carlo (GCMC) simulations to examine the capability of 95 kinds of all-silica zeolites in the removal of the six toxic gases, and to predict the adsorption isotherms of the six gases on all the zeolites. The simulation results showed that, H₂S, NO, NO₂, CO and NH₃ are well-captured by zeolite structures with accessible surface area of 1600-1800 m²·g^-1 and pore diameter of 0.6-0.7 nm, such as AFY and PAU, while SO₂ is well-adsorbed by zeolites containing larger accessible surface area (1700-2700 m²·g^-1) and pore diameter (0.7-1.4 nm) at room temperature and an atmospheric pressure. However, at saturated adsorption, zeolites RWY, IRR, JSR, TSC, and ITT are found to exhibit better abilities to capture these gases. Our study provides useful computational insights in choosing and designing zeolite structures with high performance to remove toxic gases for air purification, thereby facilitating the development and application of exhaust gas-processing technology in green industry.

关键词: All-silica zeolites, Toxic gases, Adsorption isotherm, GCMC simulation

Abstract: The exhaust gases, including SO₂, NH₃, H₂S, NO₂, NO, and CO, are principal air pollutants due to their severe harms to the ecological environment. Zeolites have been considered as good absorbent candidates to capture the six exhaust gases. In this work, we performed grand canonical ensemble Monte Carlo (GCMC) simulations to examine the capability of 95 kinds of all-silica zeolites in the removal of the six toxic gases, and to predict the adsorption isotherms of the six gases on all the zeolites. The simulation results showed that, H₂S, NO, NO₂, CO and NH₃ are well-captured by zeolite structures with accessible surface area of 1600-1800 m²·g^-1 and pore diameter of 0.6-0.7 nm, such as AFY and PAU, while SO₂ is well-adsorbed by zeolites containing larger accessible surface area (1700-2700 m²·g^-1) and pore diameter (0.7-1.4 nm) at room temperature and an atmospheric pressure. However, at saturated adsorption, zeolites RWY, IRR, JSR, TSC, and ITT are found to exhibit better abilities to capture these gases. Our study provides useful computational insights in choosing and designing zeolite structures with high performance to remove toxic gases for air purification, thereby facilitating the development and application of exhaust gas-processing technology in green industry.

Key words: All-silica zeolites, Toxic gases, Adsorption isotherm, GCMC simulation

Zhiguo Yan, Sai Tang, Xumiao Zhou, Li Yang, Xingqing Xiao, Houyang Chen, Yuanhang Qin, Wei Sun. All-silica zeolites screening for capture of toxic gases from molecular simulation[J]. Chinese Journal of Chemical Engineering, 2019, 27(1): 174-181.

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All-silica zeolites screening for capture of toxic gases from molecular simulation

All-silica zeolites screening for capture of toxic gases from molecular simulation

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