Comparison of the coupling of ethylene with acetate species and ethylene dehydrogenation on Pd–Au(100): a density functional study

2016 ◽  
Vol 6 (2) ◽  
pp. 555-568 ◽  
Author(s):  
Yanping Huang ◽  
Xiuqin Dong ◽  
Qiufeng Hao ◽  
Yingzhe Yu ◽  
Minhua Zhang
Keyword(s):  
Vinyl Acetate ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Vinyl Acetate Monomer

In this work, two key reactions in vinyl acetate monomer (VAM) synthesis, i.e., the coupling of ethylene with acetate species and ethylene dehydrogenation, on three different Pd–Au(100) surface configurations were studied.

A Density Functional Study of the Acetoxylation of Ethylene to Vinyl Acetate Catalyzed by Palladium Acetate

1999 ◽  
Vol 103 (15) ◽  
pp. 2756-2765 ◽  
Author(s):  
David D. Kragten ◽  
Rutger A. van Santen ◽  
Matthew Neurock ◽  
Jan J. Lerou
Keyword(s):  
Vinyl Acetate ◽  
Density Functional ◽  
Functional Study ◽  
Palladium Acetate ◽  
Density Functional Study

scholarly journals Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18371-18380
Author(s):  
Erik Bhekti Yutomo ◽  
Fatimah Arofiati Noor ◽  
Toto Winata
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Dopant Atoms ◽  
Pyridinic N

The number of dopant atoms is a parameter that can effectively tune the electronic and magnetic properties of graphitic and pyridinic N-doped graphene.

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