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

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

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).

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.

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