A density functional theory study on the selective catalytic reduction of NO by NH3 reactivity of α-Fe2O3 (0 0 1) catalyst doped by Mn, Ti, Cr and Ni

Fuel ◽  
2020 ◽  
Vol 267 ◽  
pp. 117147 ◽  
Author(s):  
Zekang Lyu ◽  
Shengli Niu ◽  
Chunmei Lu ◽  
Gaiju Zhao ◽  
Zhiqiang Gong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Selective Catalytic Reduction ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reduction Of No

scholarly journals Selective catalytic reduction of NO with NH3 over Cu-exchanged CHA, GME, and AFX zeolites: a density functional theory study

2021 ◽  
Author(s):  
Pei Zhao ◽  
Bundet Boekfa ◽  
Ken-ichi Shimizu ◽  
Masaru Ogura ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
Selective Catalytic Reduction ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reduction Of No ◽  
Cage Size

Density functional theory calculations have been applied to study the selectivity caused by the cage size during the selective catalytic reduction of NO by NH3 over the Cu-exchanged zeolites with cha, gme, and aft cages.

Mechanistic insight into the selective catalytic reduction of NO by NH3 over α-Fe2O3 (001): a density functional theory study

2019 ◽  
Vol 9 (1) ◽  
pp. 116-124 ◽  
Author(s):  
Qilong Fang ◽  
Baozhong Zhu ◽  
Yunlan Sun ◽  
Zicheng Zhu ◽  
Minggao Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Selective Catalytic Reduction ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Adsorption Properties ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reduction Of No ◽  
Mechanistic Insight ◽  
Insight Into

The adsorption properties and the selective catalytic reduction mechanism of NO, NH3 and O2 molecules over the α-Fe2O3 (001) surface were studied by density functional theory.

Catalytic reduction of NO by CO on Rh4+ clusters: a density functional theory study

2015 ◽  
Vol 5 (6) ◽  
pp. 3203-3215 ◽  
Author(s):  
Ben-Fang Su ◽  
Hong-Quan Fu ◽  
Hua-Qing Yang ◽  
Chang-Wei Hu
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Extensive Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reduction Of No

An extensive study was conducted to explore the catalytic reduction of NO by CO on Rh4+ clusters at the ground and first excited states at the B3LYP/6-311+G(2d), SDD level.

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