期刊
MOLECULAR CATALYSIS
卷 528, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.mcat.2022.112421
关键词
Molecular simulation; Diffusion; Adsorption; Monte Carlo; Molecular dynamics; ZSM5; SCR of NOx
资金
- University of Tabriz
- Iran Nanotechnology Initiative Council
In this study, Molecular Dynamics and Monte Carlo methods were used to investigate the adsorption and diffusion behavior of molecules in the catalytic process of NOx reduction. The results showed that Cu-ZSM5 catalyst achieved high selectivity of desired products.
NOx, generally used for nitric oxides (NO and NO2), is one of the important atmospheric pollutants. Selective catalytic reduction (SCR) of NOx with ammonia has widely been considered to be an effective technology for reducing the emissions of NOx pollutants. Zeolites are recognized as the proper catalytic support in SCR of NOx. In this study, Molecular Dynamics and Monte Carlo methods were applied to study the adsorption and diffusion behavior of molecules in the catalytic process of NOx reduction using the Materials Studio package. Metal interactions with the ZSM-5 catalyst and the role of the metals during the two major catalytic stages, adsorption and diffusion processes, were investigated. The results revealed the adsorption capacity was increased by adding copper cations to the ZSM-5. Furthermore, we achieved a high selectivity of desired products for the Cu-ZSM5 catalyst at 300 degrees C which was in a good correlation with empirical work results.
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