The exhaust gases

including SO

2

NH

3

H

2

S

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

2

S

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 designin

g 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.