Characterization of a Bimetallic-Bridging Intermediate in the Reduction of NO to N2O:  a Density Functional Theory Study

2006 ◽  
Vol 45 (8) ◽  
pp. 3187-3190 ◽  
Author(s):  
Takehiro Ohta ◽  
Teizo Kitagawa ◽  
Constantinos Varotsis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reduction Of No

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.

Synthesis and Characterization of New Five-Coordinate Platinum Nitrosyl Derivatives: Density Functional Theory Study of Their Electronic Structure

2003 ◽  
Vol 9 (17) ◽  
pp. 4094-4105 ◽  
Author(s):  
Irene Ara ◽  
Juan Forniés ◽  
María Angeles García-Monforte ◽  
Babil Menjón ◽  
Rosa María Sanz-Carrillo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Synthesis And Characterization ◽  
Density Functional Theory Study ◽  
Functional Theory
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