Insight into the multicomponent reaction mechanisms of prop-2-en-1-amine and ethyl propiolate with alloxan derivative: A density functional theory study

2010 ◽  
Vol 495 (1-3) ◽  
pp. 33-39 ◽  
Author(s):  
Dongzhen Sun ◽  
Yanyan Zhu ◽  
Donghui Wei ◽  
Cong Zhang ◽  
Wenjing Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Multicomponent Reaction ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Insight Into

scholarly journals Insight into Trimeric Formation of Nitric Oxide on Cu(111): A Density Functional Theory Study

2020 ◽  
Vol 124 (5) ◽  
pp. 2968-2977 ◽  
Author(s):  
Thanh Ngoc Pham ◽  
Yuji Hamamoto ◽  
Kouji Inagaki ◽  
Do Ngoc Son ◽  
Ikutaro Hamada ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Insight Into

Insight into thiophene hydrodesulfurization on clean and S-modified MoP(010): a periodic density functional theory study

2017 ◽  
Vol 19 (26) ◽  
pp. 17449-17460 ◽  
Author(s):  
Guixia Li ◽  
Lianming Zhao ◽  
Houyu Zhu ◽  
Xiuping Liu ◽  
Huifang Ma ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Energy Barrier ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Promotion Effect ◽  
Thiophene Hydrodesulfurization ◽  
Bond Scission ◽  
Insight Into

Surface S shows a promotion effect on the HDS catalytic activity of MoP(010) by lowering the C–S bond scission energy barrier.

Structures and reaction mechanisms of glycerol dehydration over H-ZSM-5 zeolite: a density functional theory study

2011 ◽  
Vol 13 (14) ◽  
pp. 6462 ◽  
Author(s):  
Kanokwan Kongpatpanich ◽  
Tanin Nanok ◽  
Bundet Boekfa ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Zeolite A ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Glycerol Dehydration
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