The catalytic effect of the Au(111) and Pt(111) surfaces to the sodium borohydride hydrolysis reaction mechanism: A DFT study

2018 ◽  
Vol 43 (31) ◽  
pp. 14347-14359 ◽  
Author(s):  
A.E. Genç ◽  
A. Akça ◽  
B. Kutlu
Keyword(s):  
Reaction Mechanism ◽  
Sodium Borohydride ◽  
Catalytic Effect ◽  
Dft Study ◽  
Hydrolysis Reaction

Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO2

2006 ◽  
Vol 110 (10) ◽  
pp. 3552-3558 ◽  
Author(s):  
Xian-Yang Chen ◽  
Yi-Xin Zhao ◽  
Shu-Guang Wang
Keyword(s):  
Reaction Mechanism ◽  
Transition Metal ◽  
Dft Study ◽  
Relativistic Dft

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT Study on the Reaction Mechanism

2000 ◽  
Vol 19 (18) ◽  
pp. 3516-3526 ◽  
Author(s):  
Jorge J. Carbó ◽  
Carles Bo ◽  
Josep M. Poblet ◽  
Josep M. Moretó
Keyword(s):  
Reaction Mechanism ◽  
Dft Study ◽  
Allyl Halides

scholarly journals Theoretical study on the thermal dissociation of FOX-7 promoted by NO2

2021 ◽  
Author(s):  
Shuhui Yin ◽  
Qiong Zhu ◽  
Jianyong Liu ◽  
Panwang Zhou
Keyword(s):  
Reaction Mechanism ◽  
Hot Spots ◽  
Quantum Chemical ◽  
High Performance ◽  
Catalytic Effect ◽  
Theoretical Study ◽  
Energetic Material ◽  
Thermal Dissociation ◽  
Bimolecular Reaction ◽  
Low Sensitivity

1,1-diamino-2,2-dinitroethene (FOX-7) is a novel energetic material with high performance and low sensitivity. In order to deeply understand the reaction mechanism in the initiation “hot spots” of FOX-7 and reveal the growth mechanism of these initiation “hot spots” in the explosion process, the detailed mechanisms of bimolecular reaction of NO2 and FOX-7, as well as the subsequent reactions have been investigated by the quantum chemical calculations. The mechanism of NO2 and FOX-7 bimolecular reaction and the catalytic effect of NO2 were revealed by three key dissociation paths. It is demonstrated that the NO2 molecule plays an important role in promoting the decomposition of the FOX-7 molecule, and the main exothermic pathways were the reactions between oxidizing intermediates (NO, NO2), and reducing intermediates (CO, NH3).

DFT study of the catalytic effect of Na on the gasification of carbon--CO2

2018 ◽  
Vol 197 ◽  
pp. 471-486 ◽  
Author(s):  
Deng Zhao ◽  
Hui Liu ◽  
Chenglin Sun ◽  
Lianfei Xu ◽  
Qingxi Cao
Keyword(s):  
Catalytic Effect ◽  
Dft Study ◽  
Gasification Of Carbon

scholarly journals Theoretical Insights into the Catalytic Effect of Transition-Metal Ions on the Aquathermal Degradation of Sulfur-Containing Heavy Oil: A DFT Study of Cyclohexyl Phenyl Sulfide Cleavage

ACS Omega ◽  
2020 ◽  
Vol 5 (31) ◽  
pp. 19589-19597
Author(s):  
Ilya Tverdov ◽  
Nail R. Khafizov ◽  
Timur I. Madzhidov ◽  
Mikhail A. Varfolomeev ◽  
Chengdong Yuan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Heavy Oil ◽  
Catalytic Effect ◽  
Transition Metal Ions ◽  
Dft Study ◽  
Phenyl Sulfide ◽  
Sulfur Containing
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