Experimental and Density Functional Theory Studies on the Zeolite-Based Fe–Ni–W Trimetallic Catalyst for High-Temperature NOx Selective Catalytic Reduction: Identification of Active Sites Suppressing Ammonia Over-oxidation

ACS Catalysis ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 1189-1201
Author(s):  
Hanzi Liu ◽  
Changfu You ◽  
Haiming Wang
Keyword(s):  
Density Functional Theory ◽  
High Temperature ◽  
Selective Catalytic Reduction ◽  
Active Sites ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Functional Theory ◽  
Trimetallic Catalyst

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).

Sign in / Sign up

Export Citation Format

Share Document