Catalytic reduction mechanism of deoxygenation of NO via the CO-reaction pathway using nanoalloy Ag7Au6 clusters: density functional theory investigation

2018 ◽  
Vol 42 (17) ◽  
pp. 14120-14127 ◽  
Author(s):  
Yutthana Wongnongwa ◽  
Supawadee Namuangruk ◽  
Nawee Kungwan ◽  
Siriporn Jungsuttiwong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Reaction Pathway ◽  
Reduction Mechanism ◽  
Functional Theory ◽  
Crucial Step ◽  
Reduction Of No

The crucial step involves Ag7Au6-catalysed reduction of NO to generate N2O; deoxygenation of NO via the CO-reaction pathway is more favorable than that in the absence of CO.

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.

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.

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.

Synthesis of novel N-functionalized 4-aryl-tetrahydrobiquinoline-2,5-(1H,3H)-diones via one-pot three-component reaction: a joint experimental and computational study

2018 ◽  
Vol 96 (12) ◽  
pp. 1071-1078
Author(s):  
Vahideh Zadsirjan ◽  
Sayyed Jalil Mahdizadeh ◽  
Majid M. Heravi ◽  
Masumeh Heydari
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Reaction Pathway ◽  
Deep Insight ◽  
One Pot ◽  
Functional Theory ◽  
Three Component Reaction ◽  
High Yields ◽  
Mechanism Of The Reaction

A novel series of N-functionalized 4-aryl-tetrahydrobiquinoline-2,5-(1H,3H)-diones were synthesized in high yields by a one-pot three-component reaction involving 2-chloroquinoline-3-carbaldehydes, Meldrum’s acid, and enaminones (dimedone-based enaminones) in the presence of K2CO3 in CH3CN under reflux condition. To gain a deep insight on the mechanism of the reaction, an extensive series of quantum mechanics calculations in the framework of density functional theory (DFT) were carried out for supporting the suggested reaction pathway.

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