SCI和EI收录∣中国化工学会会刊

Chin.J.Chem.Eng. ›› 2019, Vol. 27 ›› Issue (1): 174-181.DOI: 10.1016/j.cjche.2018.02.025

• Chemical Engineering Thermodynamics • Previous Articles     Next Articles

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. 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:2019-01-31 Published:2019-01-28
  • 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).

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. 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
  • 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).

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

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