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

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

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.

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

2016 ◽  
Vol 18 (25) ◽  
pp. 17071-17080 ◽  
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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