Confinement Effect of Zeolite Cavities on Methanol-to-Olefin Conversion: A Density Functional Theory Study

2014 ◽  
Vol 118 (43) ◽  
pp. 24935-24940 ◽  
Author(s):  
Xu Li ◽  
Qiming Sun ◽  
Yi Li ◽  
Ning Wang ◽  
Junran Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Confinement Effect ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Olefin Conversion ◽  
Methanol To Olefin

Methanol-to-olefin conversion in ABC-6 zeolite cavities: unravelling the role of cavity shape and size from density functional theory calculations

2018 ◽  
Vol 20 (21) ◽  
pp. 14322-14330 ◽  
Author(s):  
Xu Li ◽  
Jianwen Jiang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cavity Shape ◽  
Olefin Conversion ◽  
Methanol To Olefin ◽  
Shape And Size

The role of cavity shape and size in methanol-to-olefin conversion is explored by DFT.

Confinement Effect on Molecular Conformation of Alkanes in Water-Filled Cavitands: A Combined Quantum/Classical Density Functional Theory Study

Langmuir ◽  
2018 ◽  
Vol 34 (45) ◽  
pp. 13491-13496 ◽  
Author(s):  
Xiaochen Yu ◽  
Weiqiang Tang ◽  
Teng Zhao ◽  
Zhehui Jin ◽  
Shuangliang Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Conformation ◽  
Confinement Effect ◽  
Density Functional Theory Study ◽  
Functional Theory

A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

2010 ◽  
Vol 31 (1) ◽  
pp. 49-55
Author(s):  
Zhanhong CHEN ◽  
Kaining DING ◽  
Xianglan XU ◽  
Junqian LI
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

2017 ◽  
Vol 121 (49) ◽  
pp. 27445-27452 ◽  
Author(s):  
Yusuke Nanba ◽  
Takayoshi Ishimoto ◽  
Michihisa Koyama
Keyword(s):  
Density Functional Theory ◽  
Structural Stability ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Ruthenium Nanoparticles ◽  
Functional Theory

Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

2013 ◽  
Vol 26 (1) ◽  
pp. 35-42 ◽  
Author(s):  
Peng Wang ◽  
Ming‐xia Yang ◽  
Sheng‐li Zhang ◽  
Shi‐ping Huang ◽  
Hui‐ping Tian
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Mn Doped
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