Reaction mechanism of N atoms interaction with low-k organosilicate glass films: Dynamic density functional theory study

2019 ◽  
Vol 37 (6) ◽  
pp. 061304 ◽  
Author(s):  
Ekaterina N. Voronina ◽  
Yuri A. Mankelevich ◽  
Tatyana V. Rakhimova ◽  
Dmitry V. Lopaev
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Dynamic Density ◽  
Functional Theory ◽  
Organosilicate Glass ◽  
Low K ◽  
Dynamic Density Functional Theory ◽  
Glass Films

Dynamic Adsorption of Ions into Like-Charged Nanospace: A Dynamic Density Functional Theory Study

Langmuir ◽  
2019 ◽  
Vol 35 (12) ◽  
pp. 4254-4262 ◽  
Author(s):  
Leying Qing ◽  
Yu Li ◽  
Weiqiang Tang ◽  
Duo Zhang ◽  
Yongsheng Han ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dynamic Adsorption ◽  
Density Functional Theory Study ◽  
Dynamic Density ◽  
Functional Theory ◽  
Dynamic Density Functional Theory

Density Functional Theory Study of Thiophene Desulfurization and Conversion of Desulfurization Product on Ni(111) Surface and Ni55 Cluster: Implication for the Mechanism of Reactive Adsorption Desulfurization over Ni/ZnO Catalysts

2021 ◽  
Author(s):  
Houyu Zhu ◽  
Xin Li ◽  
Naiyou Shi ◽  
Xuefei Ding ◽  
Zehua Yu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Active Center ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reactive Adsorption ◽  
Adsorption Desulfurization

Ni/ZnO catalysts have been well recognized by industry and academia for exhibiting excellent desulfurization activities. However, intrinsic reaction mechanism on Ni active center is still obscure. Herein, we performed periodic...

Insights into the hydrogenation mechanism of nitrobenzene to aniline on Pd3/Pt(111): a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (43) ◽  
pp. 34319-34326 ◽  
Author(s):  
Lianyang Zhang ◽  
Junhui Jiang ◽  
Wei Shi ◽  
Shengjie Xia ◽  
Zheming Ni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Direct Route

The hydrogenation mechanism of nitrobenzene to aniline on Pd3/Pt(111) surface preferentially follows the direct route and fits best the Jackson reaction mechanism (mechanism B).

scholarly journals Dynamic density functional theory of fluids

1999 ◽  
Vol 110 (16) ◽  
pp. 8032-8044 ◽  
Author(s):  
Umberto Marini Bettolo Marconi ◽  
Pedro Tarazona
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dynamic Density ◽  
Functional Theory ◽  
Dynamic Density Functional Theory
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