Influence of sulfur vacancy on thiophene hydrodesulfurization mechanism at different MoS 2 edges: A DFT study

2017 ◽  
Vol 164 ◽  
pp. 292-306 ◽  
Author(s):  
Peng Zheng ◽  
Aijun Duan ◽  
Kebin Chi ◽  
Liang Zhao ◽  
Chunyun Zhang ◽  
...  
Keyword(s):  
Dft Study ◽  
Sulfur Vacancy ◽  
Thiophene Hydrodesulfurization

Optimizing electron density of nickel sulfide electrocatalysts through sulfur vacancy engineering for alkaline hydrogen evolution

2020 ◽  
Vol 8 (35) ◽  
pp. 18207-18214
Author(s):  
Dongbo Jia ◽  
Lili Han ◽  
Ying Li ◽  
Wenjun He ◽  
Caichi Liu ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Electron Density ◽  
Rational Design ◽  
Nickel Sulfide ◽  
Catalytic Performance ◽  
Sulfide Catalysts ◽  
Sulfur Vacancy

A novel, rational design for porous S-vacancy nickel sulfide catalysts with remarkable catalytic performance for alkaline HER.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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