Molecular dynamics and Monte Carlo simulations of molecules through ZSM-5 nano-catalysts applied in SCR of NOx with ammonia: Effect of Cu heteroatom

被引：9

作者：

Jamalzadeh, Sheida ^{[1
,2
]}

Aghamohammadi, Sogand ^{[3
]}

Niaei, Aligholi ^{[1
]}

Erfan-Niya, Hamid ^{[1
]}

机构：

[1] Univ Tabriz, Dept Chem Engn & Petr, Reactor & Catalyst Res Lab, Tabriz, Iran

[2] SUNY Buffalo, Dept Chem & Biol Engn, Buffalo, NY USA

[3] Azarbaijan Shahid Madani Univ, Dept Chem Engn, Fac Engn, POB 5375171379, Tabriz, Iran

来源：

MOLECULAR CATALYSIS | 2022年 / 528卷

关键词：

Molecular simulation; Diffusion; Adsorption; Monte Carlo; Molecular dynamics; ZSM5; SCR of NOx; DENSITY-FUNCTIONAL THEORY; NITRIC-OXIDE; REDUCTION; ADSORPTION; CO; DIFFUSION; FE; OPTIMIZATION; ZEOLITES; HSAB;

D O I：

10.1016/j.mcat.2022.112421

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：16