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

Xu Li; Qiming Sun; Yi Li; Ning Wang; Junran Lu; Jihong Yu

doi:10.1021/jp505696m

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

The Journal of Physical Chemistry C ◽

10.1021/jp505696m ◽

2014 ◽

Vol 118 (43) ◽

pp. 24935-24940 ◽

Cited By ~ 21

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

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

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00572a ◽

2018 ◽

Vol 20 (21) ◽

pp. 14322-14330 ◽

Cited By ~ 4

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.

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Methanol to Olefin Conversion on HSAPO-34 Zeolite from Periodic Density Functional Theory Calculations: A Complete Cycle of Side Chain Hydrocarbon Pool Mechanism

The Journal of Physical Chemistry C ◽

10.1021/jp810350x ◽

2009 ◽

Vol 113 (11) ◽

pp. 4584-4591 ◽

Cited By ~ 80

Author(s):

Chuan-Ming Wang ◽

Yang-Dong Wang ◽

Zai-Ku Xie ◽

Zhi-Pan Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Side Chain ◽

Functional Theory ◽

Hydrocarbon Pool ◽

Olefin Conversion ◽

Methanol To Olefin ◽

Hydrocarbon Pool Mechanism ◽

Chain Hydrocarbon

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

Langmuir ◽

10.1021/acs.langmuir.8b02209 ◽

2018 ◽

Vol 34 (45) ◽

pp. 13491-13496 ◽

Cited By ~ 8

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

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

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

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Cited By ~ 21

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

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

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Cited By ~ 10

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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Nitrotyrosine adsorption on carbon nanotube: a density functional theory study

Indian Journal of Physics ◽

10.1007/s12648-013-0438-6 ◽

2014 ◽

Vol 88 (5) ◽

pp. 483-487 ◽

Cited By ~ 15

Author(s):

R. Majidi ◽

A. R. Karami

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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