The reaction mechanism for the SCR process on monomer V5+ sites and the effect of modified Brønsted acidity

Logi Arnarson; Hanne Falsig; Søren B. Rasmussen; Jeppe V. Lauritsen; Poul Georg Moses

doi:10.1039/c6cp02274j

The reaction mechanism for the SCR process on monomer V5+ sites and the effect of modified Brønsted acidity

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02274j ◽

2016 ◽

Vol 18 (25) ◽

pp. 17071-17080 ◽

Cited By ~ 29

Author(s):

Logi Arnarson ◽

Hanne Falsig ◽

Søren B. Rasmussen ◽

Jeppe V. Lauritsen ◽

Poul Georg Moses

Keyword(s):

Density Functional Theory ◽

Reaction Mechanism ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Catalytic Reduction ◽

Brønsted Acidity ◽

Functional Theory ◽

Brönsted Acidity

The energetics, structures and activity of a monomeric VO3H/TiO2(001) catalyst are investigated for the selective catalytic reduction (SCR) reaction by the use of density functional theory (DFT).

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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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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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Mechanism of NH3–Selective Catalytic Reduction (SCR) of NO/NO2 (Fast SCR) over Cu-CHA Zeolites Studied by In Situ/Operando Infrared Spectroscopy and Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c06651 ◽

2021 ◽

Author(s):

Chong Liu ◽

Grazia Malta ◽

Hiroe Kubota ◽

Takashi Toyao ◽

Zen Maeno ◽

...

Keyword(s):

Density Functional Theory ◽

Infrared Spectroscopy ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Catalytic Reduction ◽

Functional Theory ◽

Scr Of No ◽

Fast Scr

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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 calculation on the promotion effect of H2 in the selective catalytic reduction of NOx over Ag–MFI zeolite

Catalysis Today ◽

10.1016/j.cattod.2010.03.078 ◽

2010 ◽

Vol 153 (3-4) ◽

pp. 90-94 ◽

Cited By ~ 15

Author(s):

Kyoichi Sawabe ◽

Taisuke Hiro ◽

Ken-ichi Shimizu ◽

Atsushi Satsuma

Keyword(s):

Density Functional Theory ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Catalytic Reduction ◽

Density Functional Theory Calculation ◽

Mfi Zeolite ◽

Functional Theory ◽

Promotion Effect ◽

Reduction Of Nox ◽

Theory Calculation

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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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Density functional theory researches for atomic structure, properties prediction, and rational design of selective catalytic reduction catalysts: Current progresses and future perspectives

Molecular Catalysis ◽

10.1016/j.mcat.2021.111704 ◽

2021 ◽

Vol 510 ◽

pp. 111704

Author(s):

Bin Guan ◽

Han Jiang ◽

Yanfei Wei ◽

Ziqian Liu ◽

Xingze Wu ◽

...

Keyword(s):

Density Functional Theory ◽

Selective Catalytic Reduction ◽

Atomic Structure ◽

Density Functional ◽

Rational Design ◽

Catalytic Reduction ◽

Future Perspectives ◽

Functional Theory ◽

Reduction Catalysts ◽

Structure Properties

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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 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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