Mechanistic Insight into the Styrene-Selective Oxidation on Subnanometer Gold Clusters (Au16–Au20, Au27, Au28, Au30, and Au32–Au35): A Density Functional Theory Study

2014 ◽  
Vol 118 (35) ◽  
pp. 20346-20356 ◽  
Author(s):  
Sisi Lin ◽  
Yong Pei
Keyword(s):  
Density Functional Theory ◽  
Selective Oxidation ◽  
Density Functional ◽  
Gold Clusters ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

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.

Mechanistic insight into methane dry reforming over cobalt: a density functional theory study

2020 ◽  
Vol 22 (46) ◽  
pp. 27320-27331
Author(s):  
Heyuan Huang ◽  
Yingzhe Yu ◽  
Minhua Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dry Reforming ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Methane Dry Reforming ◽  
Mechanistic Insight ◽  
Insight Into

Mechanism of methane dry reforming over Co(0001).

Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

2021 ◽  
Author(s):  
Xuexiang Ma ◽  
Aili Feng ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cooperative Catalysis ◽  
Mechanistic Insight ◽  
Aryl Bromides ◽  
Axially Chiral ◽  
Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

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