Density Functional Theory Study of a Graphdiyne-Supported Single Au Atom Catalyst for Highly Efficient Acetylene Hydrochlorination

2021 ◽  
Author(s):  
Sajjad Ali ◽  
Zan Lian ◽  
Bo Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrochlorination ◽  
Highly Efficient

Mo-based 2D MOF as a highly efficient electrocatalyst for reduction of N2 to NH3: a density functional theory study

2019 ◽  
Vol 7 (24) ◽  
pp. 14510-14518 ◽  
Author(s):  
Qianyi Cui ◽  
Gangqiang Qin ◽  
Weihua Wang ◽  
Geethalakshmi K. R. ◽  
Aijun Du ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Highly Efficient ◽  
Low Overpotential

A Mo-based MOF is an efficient electrocatalyst for the N2 reduction reaction with a low overpotential of 0.18 V.

Neutral Aun (n = 3–10) clusters catalyze acetylene hydrochlorination: a density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (72) ◽  
pp. 38466-38473 ◽  
Author(s):  
Yang Wang ◽  
Mingyuan Zhu ◽  
Lihua Kang ◽  
Bin Dai
Keyword(s):  
Density Functional Theory ◽  
Vinyl Chloride ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrochlorination

The mechanisms of acetylene hydrochlorination to vinyl chloride catalyzed by neutral Au3–10 clusters were systematically investigated using density functional theory with the B3LYP/LANL2DZ function.

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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