Facet-Dependent Catalytic Activity of Anatase TiO2 for the Selective Catalytic Reduction of NO with NH3: A Dispersion-Corrected Density Functional Theory Study

2021 ◽  
pp. 118250
Author(s):  
Anchalee Junkaew ◽  
Masahiro Ehara ◽  
Lei Huang ◽  
Supawadee Namuangruk
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Selective Catalytic Reduction ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Anatase Tio2 ◽  
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.

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.

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.

Adsorption of AuxCuy (x + y = 1, 2, 3) nanoclusters on the anatase TiO2(101) surface and their catalytic activity: a density functional theory study

2017 ◽  
Vol 7 (23) ◽  
pp. 5709-5722 ◽  
Author(s):  
Zong-You Jiang ◽  
Zong-Yan Zhao
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Catalytic Reactions ◽  
Catalytic Process ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Au Clusters ◽  
The Cost

The adsorption of AuxCuy (x + y = 1, 2, 3) nanoclusters on the anatase TiO2(101) surface were studied in detail using density functional theory. The introduction of Cu atoms in Au clusters not only significantly reduces the cost, but also changes the catalytic process of Au/TiO2, which may be helpful to some catalytic reactions.

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