Activation energy for hydrogen abstraction from methane over Li-doped MgO: A density functional theory study

Nico Zobel; Frank Behrendt

doi:10.1063/1.2227387

Activation energy for hydrogen abstraction from methane over Li-doped MgO: A density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.2227387 ◽

2006 ◽

Vol 125 (7) ◽

pp. 074715 ◽

Cited By ~ 10

Author(s):

Nico Zobel ◽

Frank Behrendt

Keyword(s):

Activation Energy ◽

Density Functional Theory ◽

Density Functional ◽

Hydrogen Abstraction ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Formation of Reactive Benzoquinone Imines by Hydrogen Abstraction

Journal of Chemical Information and Modeling ◽

10.1021/ci500653b ◽

2015 ◽

Vol 55 (3) ◽

pp. 660-666 ◽

Cited By ~ 8

Author(s):

Rasmus Leth ◽

Patrik Rydberg ◽

Flemming Steen Jørgensen ◽

Lars Olsen

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hydrogen Abstraction ◽

Density Functional Theory Study ◽

Functional Theory

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Ab initio and density functional theory study of the cyanide radical hydrogen abstraction from hydrogen molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00261-3 ◽

1998 ◽

Vol 428 (1-3) ◽

pp. 55-59 ◽

Cited By ~ 3

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Hydrogen Abstraction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Molecules

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High-level ab initio and density functional theory study on reaction path and rate constant of the hydrogen abstraction reaction SiH 2 Cl 2 +H→SiHCl 2 +H 2

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00826-5 ◽

2001 ◽

Vol 543 (1-3) ◽

pp. 11-21 ◽

Cited By ~ 1

Author(s):

Xin Yu ◽

Shen-Min Li ◽

Zhen-Feng Xu ◽

Ze-Sheng Li ◽

Chia-Chung Sun

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Reaction Path ◽

Hydrogen Abstraction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Abstraction Reaction ◽

High Level ◽

Hydrogen Abstraction Reaction

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Density functional theory study of radical hydrogen abstraction with hydrogen and hydroxyl radicals

Chemical Physics Letters ◽

10.1016/0009-2614(96)00480-0 ◽

1996 ◽

Vol 256 (6) ◽

pp. 603-608 ◽

Cited By ~ 66

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Hydroxyl Radicals ◽

Density Functional ◽

Hydrogen Abstraction ◽

Density Functional Theory Study ◽

Functional Theory

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Hydrogen Abstraction by Soybean Lipoxygenase-1. Density Functional Theory Study on Active Site Models in Terms of Gibbs Free Energies

The Journal of Physical Chemistry B ◽

10.1021/jp040114n ◽

2004 ◽

Vol 108 (36) ◽

pp. 13831-13838 ◽

Cited By ~ 12

Author(s):

Ismael Tejero ◽

Leif A. Eriksson ◽

Àngels González-Lafont ◽

Jordi Marquet ◽

José M. Lluch

Keyword(s):

Density Functional Theory ◽

Active Site ◽

Density Functional ◽

Hydrogen Abstraction ◽

Soybean Lipoxygenase ◽

Density Functional Theory Study ◽

Free Energies ◽

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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