A density functional theory study of propylene epoxidation mechanism on Ag2O(001) surface

I. Tezsevin; R. A. van Santen; I. Onal

doi:10.1039/c8cp04210a

A density functional theory study of propylene epoxidation mechanism on Ag2O(001) surface

Physical Chemistry Chemical Physics ◽

10.1039/c8cp04210a ◽

2018 ◽

Vol 20 (41) ◽

pp. 26681-26687 ◽

Cited By ~ 4

Author(s):

I. Tezsevin ◽

R. A. van Santen ◽

I. Onal

Keyword(s):

Density Functional Theory ◽

Propylene Oxide ◽

Density Functional ◽

Silver Oxide ◽

Density Functional Theory Study ◽

Propylene Epoxidation ◽

Functional Theory ◽

Allyl Radical ◽

Probable Outcome

Propylene oxide is the most probable outcome of propylene–silver oxide interaction; however, it further reacts to give an allyl radical.

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A density functional theory study of propylene epoxidation on RuO2(110) surface

Applied Surface Science ◽

10.1016/j.apsusc.2016.05.090 ◽

2016 ◽

Vol 385 ◽

pp. 99-105 ◽

Cited By ~ 8

Author(s):

Deniz Onay Atmaca ◽

Derya Düzenli ◽

M. Olus Ozbek ◽

Isik Onal

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Propylene Epoxidation ◽

Functional Theory

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CO2 cycloaddition with propylene oxide to form propylene carbonate on a copper metal-organic framework: A density functional theory study

Molecular Catalysis ◽

10.1016/j.mcat.2018.11.015 ◽

2019 ◽

Vol 463 ◽

pp. 37-44 ◽

Cited By ~ 10

Author(s):

Xu Li ◽

Anthony K. Cheetham ◽

Jianwen Jiang

Keyword(s):

Density Functional Theory ◽

Propylene Carbonate ◽

Propylene Oxide ◽

Density Functional ◽

Metal Organic Framework ◽

Density Functional Theory Study ◽

Copper Metal ◽

Functional Theory ◽

Metal Organic ◽

Organic Framework

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Epoxidation of Ethylene by Silver Oxide (Ag2O) Cluster: A Density Functional Theory Study

Catalysis Letters ◽

10.1007/s10562-011-0614-2 ◽

2011 ◽

Vol 141 (6) ◽

pp. 762-771 ◽

Cited By ~ 11

Author(s):

Mehmet Ferdi Fellah ◽

Rutger A. van Santen ◽

Isik Onal

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Silver Oxide ◽

Density Functional Theory Study ◽

Functional Theory ◽

Cluster A

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Partial Oxidation of Propylene to Propylene Oxide over a Neutral Gold Trimer in the Gas Phase: A Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp054809f ◽

2006 ◽

Vol 110 (6) ◽

pp. 2572-2581 ◽

Cited By ~ 32

Author(s):

Ajay M. Joshi ◽

W. Nicholas Delgass ◽

Kendall T. Thomson

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Partial Oxidation ◽

Propylene Oxide ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Cycloaddition of Carbon Dioxide with Propylene Oxide Catalyzed by Alkylmethylimidazolium Chlorine Ionic Liquids

The Journal of Physical Chemistry A ◽

10.1021/jp073873p ◽

2007 ◽

Vol 111 (32) ◽

pp. 8036-8043 ◽

Cited By ~ 101

Author(s):

Hui Sun ◽

Dongju Zhang

Keyword(s):

Carbon Dioxide ◽

Density Functional Theory ◽

Ionic Liquids ◽

Propylene Oxide ◽

Density Functional ◽

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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