Insights into the reaction pathway of thiophene hydrodesulfurization over corner site of MoS2 catalyst: A density functional theory study

2019 ◽  
Vol 463 ◽  
pp. 45-53 ◽  
Author(s):  
Shuo Li ◽  
Yibin Liu ◽  
Xiang Feng ◽  
Xiaobo Chen ◽  
Chaohe Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reaction Pathway ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Thiophene Hydrodesulfurization ◽  
Corner Site ◽  
Mos2 Catalyst

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.

scholarly journals DENSITY FUNCTIONAL THEORY STUDY OF METHANOL ADSORPTION AND DISSOCIATION ON 2Cu/ZnO CATALYST SURFACE

2018 ◽  
Vol 55 (6A) ◽  
pp. 120
Author(s):  
Vo Thanh Cong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalyst Surface ◽  
Reaction Pathway ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Methanol Adsorption ◽  
Bond Scission ◽  
The Density Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of methanol (CH3OH) on the cluster with two copper atoms (2Cu) supported over ZnO catalyst surface were investigated using the density functional theory (DFT). The performance of 2Cu adsorbed on ZnOsurface to obtain model of the 2Cu/ZnO catalyst surface. The most stable site of CH3OH with configuration and energy of adsorption was investigated. The reaction pathway of CH3OH dissociation via bond scission of the O–H, C–H and C–O to form methoxide, hydroxymethyl and methyl was examined, respectively. The obtained calculations pointed out that O–H bond scission is found to be the most favorable pathway on 2Cu/ZnO catalyst surface.

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