Deactivation mechanism of AuCl3 catalyst in acetylene hydrochlorination reaction: a DFT study

RSC Advances ◽  
2012 ◽  
Vol 2 (11) ◽  
pp. 4814 ◽  
Author(s):  
Jinli Zhang ◽  
Zhenghua He ◽  
Wei Li ◽  
You Han
Keyword(s):  
Dft Study ◽  
Acetylene Hydrochlorination ◽  
Deactivation Mechanism

Effect of acidity and ruthenium species on catalytic performance of ruthenium catalysts for acetylene hydrochlorination

2018 ◽  
Vol 8 (23) ◽  
pp. 6143-6149 ◽  
Author(s):  
Xiaolong Wang ◽  
Guojun Lan ◽  
Huazhang Liu ◽  
Yihan Zhu ◽  
Ying Li
Keyword(s):  
High Activity ◽  
Catalytic Performance ◽  
Ruthenium Catalysts ◽  
Acetylene Hydrochlorination ◽  
Deactivation Mechanism

Carbon-supported ruthenium catalysts are promising mercury-free catalysts for acetylene hydrochlorination, due to their high activity and relatively low price. The deactivation mechanism was identified and solved by a simple ammonia treated method.

Ionic liquids-coordinated Au catalysts for acetylene hydrochlorination: DFT approach towards reaction mechanism and adsorption energy

2018 ◽  
Vol 8 (4) ◽  
pp. 1176-1182 ◽  
Author(s):  
Hao Xu ◽  
Shijun Meng ◽  
Guohua Luo
Keyword(s):  
Experimental Data ◽  
Ionic Liquids ◽  
Reaction Mechanism ◽  
Adsorption Energy ◽  
Dft Study ◽  
Acetylene Hydrochlorination

A DFT study of Au–IL catalysts for acetylene hydrochlorination was carried out and consistency with experimental data was obtained.

Influence of chlorine coordination number on the catalytic mechanism of ruthenium chloride catalysts in the acetylene hydrochlorination reaction: a DFT study

2015 ◽  
Vol 17 (12) ◽  
pp. 7720-7730 ◽  
Author(s):  
You Han ◽  
Mengxia Sun ◽  
Wei Li ◽  
Jinli Zhang
Keyword(s):  
Coordination Number ◽  
Catalytic Mechanism ◽  
Dft Study ◽  
Acetylene Hydrochlorination ◽  
Ruthenium Chloride

Among Ru3Cl9, Ru3Cl7, Ru5Cl7, Ru3Cl3 and Ru3 catalytic models, Ru5Cl7 performs best. In Ru5Cl7, the low chloride-coordinated Ru is responsible for activating reactants and adding H to C2H2, while the high coordinated is responsible for providing Cl to C2H3˙.

C-doped boron nitride fullerene as a novel catalyst for acetylene hydrochlorination: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (69) ◽  
pp. 56348-56355 ◽  
Author(s):  
Fei Zhao ◽  
Yang Wang ◽  
Mingyuan Zhu ◽  
Lihua Kang
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Functional Theory ◽  
Acetylene Hydrochlorination ◽  
Carbon Doped ◽  
Novel Catalyst

Density functional theory calculations were used to investigate the mechanism of acetylene hydrochlorination separately catalyzed by un-doped B12N12 and carbon-doped BN fullerene (B12−nN11+nC (n = 0, 1)).

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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