A Density Functional Theory Study on the Mechanism of Complete Ethanol Oxidation on Ir(100): Surface Diffusion-Controlled C–C Bond Cleavage

Ruitao Wu; Lichang Wang

doi:10.1021/acs.jpcc.0c09495

A Density Functional Theory Study on the Mechanism of Complete Ethanol Oxidation on Ir(100): Surface Diffusion-Controlled C–C Bond Cleavage

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c09495 ◽

2020 ◽

Vol 124 (49) ◽

pp. 26953-26964

Author(s):

Ruitao Wu ◽

Lichang Wang

Keyword(s):

Density Functional Theory ◽

Surface Diffusion ◽

Density Functional ◽

Ethanol Oxidation ◽

Bond Cleavage ◽

Density Functional Theory Study ◽

Functional Theory ◽

Diffusion Controlled

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C-C and C-H bond cleavage reactions in the chrysene and perylene aromatic molecules: An ab-initio density functional theory study

European Journal of Chemistry ◽

10.5155/eurjchem.8.3.288-292.1561 ◽

2017 ◽

Vol 8 (3) ◽

pp. 288-292 ◽

Cited By ~ 1

Author(s):

Muthana Abduljabbar Shanshal ◽

Qhatan Adnan Yusuf

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Bond Cleavage ◽

Density Functional Theory Study ◽

Functional Theory ◽

Aromatic Molecules ◽

Cleavage Reactions

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C1?C2 bond cleavage in vinylidenecyclopropanes: Theoretical density functional theory study

International Journal of Quantum Chemistry ◽

10.1002/qua.10728 ◽

2003 ◽

Vol 96 (4) ◽

pp. 343-348 ◽

Cited By ~ 7

Author(s):

Nurbosyn U. Zhanpeisov ◽

Kazuhiko Mizuno ◽

Masakazu Anpo ◽

Jerzy Leszczynski

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bond Cleavage ◽

Theoretical Density ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study on the Kinetics and Thermodynamics of N-Glycosidic Bond Cleavage in 5-Substituted 2′-Deoxycytidines

Biochemistry ◽

10.1021/bi300797q ◽

2012 ◽

Vol 51 (32) ◽

pp. 6458-6462 ◽

Cited By ~ 19

Author(s):

Renee T. Williams ◽

Yinsheng Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bond Cleavage ◽

Glycosidic Bond ◽

Density Functional Theory Study ◽

Functional Theory ◽

Kinetics And Thermodynamics ◽

Glycosidic Bond Cleavage

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A Systematic Density Functional Theory Study of the C−N Bond Cleavage of Methylamine on Metals

The Journal of Physical Chemistry B ◽

10.1021/jp062975x ◽

2006 ◽

Vol 110 (29) ◽

pp. 14300-14303 ◽

Cited By ~ 7

Author(s):

Jun Li ◽

Rui-Fang Li ◽

Gui-Chang Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bond Cleavage ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study on peptide bond cleavage at aspartic residues: direct vs cyclic intermediate hydrolysis

Journal of Molecular Modeling ◽

10.1007/s00894-013-2054-y ◽

2013 ◽

Vol 19 (12) ◽

pp. 5501-5513 ◽

Cited By ~ 21

Author(s):

Wichien Sang-aroon ◽

Vittaya Amornkitbamrung ◽

Vithaya Ruangpornvisuti

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bond Cleavage ◽

Peptide Bond ◽

Density Functional Theory Study ◽

Functional Theory ◽

Peptide Bond Cleavage ◽

Cyclic Intermediate

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Density Functional Theory Study of N–CN and O–CN Bond Cleavage by an Iron Silyl Complex

Organometallics ◽

10.1021/om300232h ◽

2012 ◽

Vol 31 (10) ◽

pp. 3995-4005 ◽

Cited By ~ 15

Author(s):

AbdelRahman A. Dahy ◽

Nobuaki Koga ◽

Hiroshi Nakazawa

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bond Cleavage ◽

Density Functional Theory Study ◽

Functional Theory ◽

Silyl Complex

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N–N bond cleavage and ring expansion at the surface of exchange and substitutional antisite defective boron nitride nanotubes by boron cluster: A density functional theory study

Pramana ◽

10.1007/s12043-019-1825-0 ◽

2019 ◽

Vol 93 (4) ◽

Author(s):

Maryam Anafcheh ◽

Nasrin Shahbaz ◽

Mansour Zahedi

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Density Functional ◽

Bond Cleavage ◽

Ring Expansion ◽

Boron Nitride Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Boron Cluster ◽

Cluster A

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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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