Alloying Effect on the C-C Coupling Reactions in Acetylene Hydrogenation by Palladium-Coinage Metal Alloys, A DFT Study and Microkinetic Modeling

2021 ◽  
pp. 151513
Author(s):  
Yugai Huang ◽  
Zhao-Xu Chen
Keyword(s):  
Metal Alloys ◽  
Dft Study ◽  
Coupling Reactions ◽  
Microkinetic Modeling ◽  
Alloying Effect ◽  
Acetylene Hydrogenation ◽  
Coinage Metal

The effect of palladium clusters (Pdn, n=2–8) on mechanisms of acetylene hydrogenation: A DFT study

2012 ◽  
Vol 359 ◽  
pp. 14-20 ◽  
Author(s):  
Jun-Nan Li ◽  
Min Pu ◽  
Chi-Cheng Ma ◽  
Ye Tian ◽  
Jing He ◽  
...  
Keyword(s):  
Dft Study ◽  
Acetylene Hydrogenation ◽  
Palladium Clusters

A New Class of “All-Metal” Aromatic Hydrido-Bridged Binary Coinage Metal Heterocycles. A DFT Study

ChemInform ◽  
2007 ◽  
Vol 38 (36) ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Alexandros V. Stalikas
Keyword(s):  
Dft Study ◽  
Coinage Metal ◽  
New Class

The kinetic mechanism of acetylene hydrogenation to prepare ethane over FexOy clusters: A DFT study

2021 ◽  
Vol 230 ◽  
pp. 116170
Author(s):  
Ren Feng ◽  
Lun Pan ◽  
Fengwu Li ◽  
Daidi Xu ◽  
Ronghui Shi ◽  
...  
Keyword(s):  
Kinetic Mechanism ◽  
Dft Study ◽  
Acetylene Hydrogenation

A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals

2010 ◽  
Vol 958 (1-3) ◽  
pp. 106-115 ◽  
Author(s):  
Abdallah Alsoufi ◽  
Mohammednoor Altarawneh ◽  
Bogdan Z. Dlugogorski ◽  
Eric M. Kennedy ◽  
John C. Mackie
Keyword(s):  
The Self ◽  
Dft Study ◽  
Coupling Reactions ◽  
Semiquinone Radicals

Molecular dynamics and DFT study of 38-atom coinage metal clusters

2022 ◽  
Vol 201 ◽  
pp. 110908
Author(s):  
Oscar Alan Sanders-Gutierrez ◽  
Analila Luna-Valenzuela ◽  
Alvaro Posada-Borbón ◽  
J. Christian Schön ◽  
Alvaro Posada-Amarillas
Keyword(s):  
Molecular Dynamics ◽  
Metal Clusters ◽  
Dft Study ◽  
Coinage Metal

The Role of Weak Interactions in Strong Intermolecular M···Cl Complexes of Coinage Metal Pyrazolates: Spectroscopic and DFT Study

2016 ◽  
Vol 120 (35) ◽  
pp. 7030-7036 ◽  
Author(s):  
Aleksei A. Titov ◽  
Ekaterina A. Guseva ◽  
Oleg A. Filippov ◽  
Galina M. Babakhina ◽  
Ivan A. Godovikov ◽  
...  
Keyword(s):  
Weak Interactions ◽  
Dft Study ◽  
Coinage Metal

The effect of interstitial boron on the mechanisms of acetylene hydrogenation catalyzed by Pd6: A DFT study

2019 ◽  
Vol 1170 ◽  
pp. 112636
Author(s):  
Jianfeng Wang ◽  
Wenshu Hao ◽  
Li-Juan Ma ◽  
Jianfeng Jia ◽  
Hai-Shun Wu
Keyword(s):  
Dft Study ◽  
Acetylene Hydrogenation
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