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

作     者：Zhiguo Yan Sai Tang Xumiao Zhou Li Yang Xingqing Xiao Houyang Chen Yuanhang Qin Wei Sun 

作者机构：Key Laboratory of Green Chemical Process of Ministry of EducationKey Laboratory of Novel Reactor and Green Chemical Technology of Hubei ProvinceSchool of Chemical Engineering and PharmacyWuhan Institute of Technology Department of Chemical and Biomolecular EngineeringNorth Carolina State University Department of Chemical and Biological EngineeringState University of New York at Buffalo 

出 版 物：《Chinese Journal of Chemical Engineering》 (中国化学工程学报（英文版）)

年 卷 期：2019年第27卷第1期

页      面：174-181页

核心收录：

学科分类：0817[工学-化学工程与技术] 08[工学] 

基　　金：Supported by the National Natural Science Foundation of China(21406172) the Natural Science Foundation of Hubei Province,China(2016CFB388 and 2013CFA091) 

主　　题：All-silica zeolites Toxic gases Adsorption isotherm GCMC simulation 

摘      要：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 *** have been considered as good absorbent candidates to capture the six exhaust *** 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 *** 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 ***, at saturated adsorption, zeolites RWY, IRR, JSR, TSC, and ITT are found to exhibit better abilities to capture these *** 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.