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

Zhiguo Yan;Sai Tang;Xumiao Zhou;Li Yang;Xingqing Xiao;Houyang Chen;Yuanhang Qin;Wei Sun;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;Department of Chemical and Biomolecular Engineering,North Carolina State University;Department of Chemical and Biological Engineering,State University of New York at Buffalo;  
The exhaust gases, including SO_2,NH_3, H_2S, NO_2, 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, H_2S, NO, NO_2, CO and NH_3 are well-captured by zeolite structures with accessible surface area of 1600–1800 m~2·g~(-1) and pore diameter of 0.6–0.7 nm, such as AFY and PAU, while SO_2 is well-adsorbed by zeolites containing larger accessible surface area(1700–2700 m~2·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.
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