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

doi:10.1016/j.cjche.2018.02.025

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

Chemical Engineering Thermodynamics | Updated：2026-01-06

- All-silica zeolites screening for capture of toxic gases from molecular simulation
- All-silica zeolites screening for capture of toxic gases from molecular simulation
- 中国化学工程学报（英文版） 2019年27卷第1期页码：174-181
- Affiliations：
  
  1. 2 Department of Chemical and Biomolecular Engineering, North Carolina State University,NC,Raleigh,USA,27695-7905
  2. 3 Department of Chemical and Biological Engineering, State University of New York at Buffalo,NY,Buffalo,USA,14260-4200
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2018.02.025
  中图分类号：
- 纸质出版：2019
- Accepted：
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Zhiguo Yan, Sai Tang, Xumiao Zhou, 等. All-silica zeolites screening for capture of toxic gases from molecular simulation[J]. 中国化学工程学报（英文版）, 2019,27(1):174-181.

Zhiguo Yan, Sai Tang, Xumiao Zhou, Li Yang, Xingqing Xiao, Houyang Chen, Yuanhang Qin, Wei Sun. All-silica zeolites screening for capture of toxic gases from molecular simulation[J]. Chin.J.Chem.Eng., 2019, 27(1): 174-181.
Zhiguo Yan, Sai Tang, Xumiao Zhou, 等. All-silica zeolites screening for capture of toxic gases from molecular simulation[J]. 中国化学工程学报（英文版）, 2019,27(1):174-181. DOI： 10.1016/j.cjche.2018.02.025.

Zhiguo Yan, Sai Tang, Xumiao Zhou, Li Yang, Xingqing Xiao, Houyang Chen, Yuanhang Qin, Wei Sun. All-silica zeolites screening for capture of toxic gases from molecular simulation[J]. Chin.J.Chem.Eng., 2019, 27(1): 174-181. DOI： 10.1016/j.cjche.2018.02.025.

摘要

Abstract

The exhaust gases

including SO

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

CO and NH

are well-captured by zeolite structures with accessible surface area of 1600-1800 m

·g

-1

and pore diameter of 0.6-0.7 nm

such as AFY and PAU

while SO

is well-adsorbed by zeolites containing larger accessible surface area (1700-2700 m

·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.

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