Promoting effect of PdZn alloy for selective hydrogenation of 5‐hydroxylmethylfurfural: An experimental and density functional theory study

2020 ◽  
Author(s):  
Chengwei Liu ◽  
Yun Shi ◽  
Yaning Shang ◽  
Xin Wang ◽  
Dan Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Selective Hydrogenation ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Promoting Effect ◽  
Functional Theory ◽  
Pdzn Alloy

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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