Partial Oxidation of Propylene to Propylene Oxide over a Neutral Gold Trimer in the Gas Phase:  A Density Functional Theory Study

2006 ◽  
Vol 110 (6) ◽  
pp. 2572-2581 ◽  
Author(s):  
Ajay M. Joshi ◽  
W. Nicholas Delgass ◽  
Kendall T. Thomson
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Partial Oxidation ◽  
Propylene Oxide ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

A density functional theory study of propylene epoxidation mechanism on Ag2O(001) surface

2018 ◽  
Vol 20 (41) ◽  
pp. 26681-26687 ◽  
Author(s):  
I. Tezsevin ◽  
R. A. van Santen ◽  
I. Onal
Keyword(s):  
Density Functional Theory ◽  
Propylene Oxide ◽  
Density Functional ◽  
Silver Oxide ◽  
Density Functional Theory Study ◽  
Propylene Epoxidation ◽  
Functional Theory ◽  
Allyl Radical ◽  
Probable Outcome

Propylene oxide is the most probable outcome of propylene–silver oxide interaction; however, it further reacts to give an allyl radical.

Partial Oxidation of Propylene Catalyzed by VO3Clusters: A Density Functional Theory Study

2008 ◽  
Vol 112 (26) ◽  
pp. 5984-5993 ◽  
Author(s):  
Zhe-Chen Wang ◽  
Wei Xue ◽  
Yan-Ping Ma ◽  
Xun-Lei Ding ◽  
Sheng-Gui He ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Partial Oxidation ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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