H 2 promoting effect in Cr/ PNP ‐catalyzed ethylene tetramerization: A density functional theory study

2021 ◽  
Author(s):  
Fangqian Yin ◽  
Tingchun Zhu ◽  
Chunhua Dong ◽  
Bin Li ◽  
Le Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Promoting Effect ◽  
Functional Theory ◽  
Ethylene Tetramerization

Demystifying the mechanism of NMP ligands in promoting Cu-catalyzed acetylene hydrochlorination: insights from a density functional theory study

2020 ◽  
Vol 7 (17) ◽  
pp. 3204-3216
Author(s):  
Chaoyue Zhao ◽  
Xianming Zhang ◽  
Ziting He ◽  
Qingxin Guan ◽  
Wei Li
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Experimental Results ◽  
Density Functional Theory Study ◽  
Promoting Effect ◽  
Functional Theory ◽  
Acetylene Hydrochlorination ◽  
Inhibiting Effect ◽  
Catalytic Reactivity

Experimental results and DFT calculations revealed the promoting effect of NMP on catalytic reactivity and the inhibiting effect of NMP on the reduction of Cu2+ to Cu+ and Cu0, respectively.

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