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

Qilong Fang; Baozhong Zhu; Yunlan Sun; Zicheng Zhu; Minggao Xu; Tingting Ge

doi:10.1039/c8cy02080a

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

Catalysis Science & Technology ◽

10.1039/c8cy02080a ◽

2019 ◽

Vol 9 (1) ◽

pp. 116-124 ◽

Cited By ~ 6

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.

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

Catalysis Science & Technology ◽

10.1039/d0cy02342f ◽

2021 ◽

Cited By ~ 1

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.

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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 ◽

10.1016/j.fuel.2020.117147 ◽

2020 ◽

Vol 267 ◽

pp. 117147 ◽

Cited By ~ 5

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

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Density functional theory study on the reaction mechanism of selective catalytic reduction of NO by NH3 over the γ-Fe2O3 (0 0 1) surface

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2020.113052 ◽

2020 ◽

Vol 1192 ◽

pp. 113052

Author(s):

Chaoyue Xie ◽

Yunlan Sun ◽

Baozhong Zhu ◽

Minggao Xu ◽

Hailong Yu ◽

...

Keyword(s):

Density Functional Theory ◽

Reaction Mechanism ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Catalytic Reduction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Reduction Of No

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Facet-Dependent Catalytic Activity of Anatase TiO2 for the Selective Catalytic Reduction of NO with NH3: A Dispersion-Corrected Density Functional Theory Study

Applied Catalysis A General ◽

10.1016/j.apcata.2021.118250 ◽

2021 ◽

pp. 118250

Author(s):

Anchalee Junkaew ◽

Masahiro Ehara ◽

Lei Huang ◽

Supawadee Namuangruk

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Catalytic Reduction ◽

Anatase Tio2 ◽

Density Functional Theory Study ◽

Functional Theory ◽

Reduction Of No

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Transition-metal‐doped ceria carried on two-dimensional vermiculite for selective catalytic reduction of NO with CO: Experiments and density functional theory

Applied Surface Science ◽

10.1016/j.apsusc.2021.150704 ◽

2021 ◽

pp. 150704

Author(s):

Zhisong Liu ◽

Feng Yu ◽

Dong Dong ◽

Rongrong Gui ◽

Wenjian Li ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Catalytic Reduction ◽

Doped Ceria ◽

Two Dimensional ◽

Functional Theory ◽

Reduction Of No ◽

Metal Doped

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

Catalysis Science & Technology ◽

10.1039/c5cy00119f ◽

2015 ◽

Vol 5 (6) ◽

pp. 3203-3215 ◽

Cited By ~ 9

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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Understanding Catalytic Reactions over Zeolites: A Density Functional Theory Study of Selective Catalytic Reduction of NOxby NH3over Cu-SAPO-34

ACS Catalysis ◽

10.1021/acscatal.6b01449 ◽

2016 ◽

Vol 6 (11) ◽

pp. 7882-7891 ◽

Cited By ~ 48

Author(s):

Yu Mao ◽

Ziyun Wang ◽

Hai-Feng Wang ◽

P. Hu

Keyword(s):

Density Functional Theory ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Catalytic Reduction ◽

Catalytic Reactions ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of NO Reduction by C3H8 Aided Selective Catalytic Reduction Method

Catalysis Letters ◽

10.1007/s10562-014-1475-2 ◽

2015 ◽

Vol 145 (3) ◽

pp. 964-970 ◽

Cited By ~ 1

Author(s):

Ilker Tezsevin ◽

Deniz Onay ◽

Mehmet Ferdi Fellah ◽

Isik Onal

Keyword(s):

Density Functional Theory ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Reduction Method ◽

No Reduction ◽

Catalytic Reduction ◽

Density Functional Theory Study ◽

Functional Theory

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Mechanistic Insight into the 2° Alcohol Oxidation Mediated by an Efficient CuI/L-Proline-TEMPO Catalyst—A Density Functional Theory Study

Catalysts ◽

10.3390/catal7090264 ◽

2017 ◽

Vol 7 (9) ◽

pp. 264 ◽

Cited By ~ 1

Author(s):

Siyu Li ◽

Lin Cheng ◽

Qi Wu ◽

Qiancheng Zhang ◽

Jucai Yang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alcohol Oxidation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Mechanistic Insight ◽

Insight Into

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Insight into the Mechanism of Selective Catalytic Reduction of NOx by Propene over the Cu/Ti0.7Zr0.3O2 Catalyst by Fourier Transform Infrared Spectroscopy and Density Functional Theory Calculations

Environmental Science & Technology ◽

10.1021/es3049898 ◽

2013 ◽

Vol 47 (9) ◽

pp. 4528-4535 ◽

Cited By ~ 27

Author(s):

Jie Liu ◽

Xinyong Li ◽

Qidong Zhao ◽

Ce Hao ◽

Dongke Zhang

Keyword(s):

Density Functional Theory ◽

Fourier Transform ◽

Infrared Spectroscopy ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Catalytic Reduction ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Reduction Of Nox ◽

Insight Into

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