Density functional theory study on the reaction mechanism of selective catalytic reduction of NO by NH3 over the γ-Fe2O3 (001) surface

被引：19
|
作者：
Xie, Chaoyue [1 ]
Sun, Yunlan [1 ]
Zhu, Baozhong [1 ]
Xu, Minggao [2 ]
Yu, Hailong [1 ]
Liu, Enhai [1 ]
机构：
[1] Changzhou Univ, Sch Petr Engn, Changzhou 213164, Jiangsu, Peoples R China
[2] Univ Sci & Technol China, Ctr Adv Combust & Energy, Hefei 230026, Anhui, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2020年 / 1192卷
基金：
中国国家自然科学基金;
关键词：
gamma-Fe2O3; catalyst; de-NOx; Gas adsorption; Reaction mechanism; Density functional theory; IN-SITU DRIFTS; SCR REACTION; ADSORPTION; O-2; DFT; NANOCATALYSTS; EFFICIENT;
D O I：
10.1016/j.comptc.2020.113052
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：
The de-NOx reaction mechanism of NH3, NO, and O-2 molecules over the gamma-Fe2O3 (0 0 1) surface was studied by a density functional theory calculation. For the gas adsorption property, NH3 and NO can be adsorbed on Fe-top sites. O-2 is adsorbed on Hollow site to form adsorbed oxygen. The de-NOx reactions mainly follow Eley-Rideal mechanism and three reaction schemes such as (1) NH3 and NO, (2) NO and O-2, and (3) NH3, NO, and O-2 were proposed. Scheme 1 has five steps: (1) NH3 adsorption, (2) NH3 dehydrogenation, (3) NH2NO formation, (4) NHNO formation, (5) N-2 and H2O formation. Scheme 2 is the oxidation path of NO, containing NO2 and NO3 formation. It confirms that adsorbed oxygen structure can promote the adsorption and oxidation of NO. Scheme 3 has five steps: (1) NH3 dehydrogenation, (2) NH2NO2 formation, (3) NHNO2 formation, (4) N2O formation, and (5) N-2 formation.
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页数：9
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