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