Effect of acid strength on the formation mechanism of tertiary butyl carbocation in initial C4 alkylation reaction over H-BEA zeolite: A density functional theory study

2020 ◽  
Vol 355 ◽  
pp. 171-179 ◽  
Author(s):  
Shuo Li ◽  
Jianlin Cao ◽  
Yibin Liu ◽  
Xiang Feng ◽  
Xiaobo Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Formation Mechanism ◽  
Density Functional ◽  
Acid Strength ◽  
Alkylation Reaction ◽  
Zeolite A ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Tertiary Butyl ◽  
Bea Zeolite

Structure and catalytic activity of a newly proposed titanium species in a Ti-YNU-1 zeolite: a density functional theory study

2017 ◽  
Vol 7 (18) ◽  
pp. 4105-4114 ◽  
Author(s):  
Mengzhao Li ◽  
Yichen Wang ◽  
Yue Wu ◽  
Meiqi Wang ◽  
Danhong Zhou
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Density Functional ◽  
Zeolite A ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory was applied to investigate the structure of the framework titanium (Ti) species in the Ti-YNU-1 zeolite, and to evaluate its catalytic activity for 1-hexene epoxidation with H2O2 as the oxidant.

Reaction mechanism for the conversion of methanol to olefins over H-ITQ-13 zeolite: a density functional theory study

2018 ◽  
Vol 8 (2) ◽  
pp. 521-533 ◽  
Author(s):  
Hong Ma ◽  
Yanyan Chen ◽  
Sen Wang ◽  
Zhihong Wei ◽  
Zhangfeng Qin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
High Selectivity ◽  
Zeolite A ◽  
Density Functional Theory Study ◽  
Functional Theory

For MTO over H-ITQ-13, the alkene cycle takes priority over the aromatic one, giving a high selectivity to propene.

Formation mechanism of methane during coal evolution: A density functional theory study

2014 ◽  
Vol 23 (5) ◽  
pp. 669-678 ◽  
Author(s):  
Lina Zhang ◽  
Lixia Ling ◽  
Senpeng Zhao ◽  
Riguang Zhang ◽  
Baojun Wang
Keyword(s):  
Density Functional Theory ◽  
Formation Mechanism ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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