Comparison between Oxidative Addition and σ-Bond Metathesis as Possible Mechanisms for the Catalytica Methane Activation Process by Platinum(II) Complexes:  A Density Functional Theory Study

Thomas M. Gilbert; Iordan Hristov; Tom Ziegler

doi:10.1021/om0007264

Comparison between Oxidative Addition and σ-Bond Metathesis as Possible Mechanisms for the Catalytica Methane Activation Process by Platinum(II) Complexes: A Density Functional Theory Study

Organometallics ◽

10.1021/om0007264 ◽

2001 ◽

Vol 20 (6) ◽

pp. 1183-1189 ◽

Cited By ~ 42

Author(s):

Thomas M. Gilbert ◽

Iordan Hristov ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Oxidative Addition ◽

Methane Activation ◽

Activation Process ◽

Density Functional Theory Study ◽

Functional Theory

Effect of transition metal Fe adsorption on CeO 2 (110) surface in the methane activation and oxygen vacancy formation: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2017.04.028 ◽

2017 ◽

Vol 416 ◽

pp. 547-564 ◽

Cited By ~ 21

Author(s):

Dong Tian ◽

Chunhua Zeng ◽

Hua Wang ◽

Xianming Cheng ◽

Yane Zheng ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Oxygen Vacancy ◽

Density Functional ◽

Methane Activation ◽

Vacancy Formation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oxygen Vacancy Formation

Methane activation on nickel oxide clusters with a concerted mechanism: a density functional theory study of the effect of silica support

Journal of Molecular Modeling ◽

10.1007/s00894-016-2947-7 ◽

2016 ◽

Vol 22 (4) ◽

Cited By ~ 4

Author(s):

Yanyan Xi ◽

Bili Chen ◽

Xufeng Lin ◽

Chuangye Wang ◽

Hui Fu

Keyword(s):

Density Functional Theory ◽

Nickel Oxide ◽

Density Functional ◽

Methane Activation ◽

Silica Support ◽

Density Functional Theory Study ◽

Functional Theory ◽

Concerted Mechanism

Effect of Ancillary Ligands on Oxidative Addition of CH4to Ta(III) Complexes Ta(OC2H4)3A (A = B, Al, CH, SiH, N, P): A Density Functional Theory Study

Organometallics ◽

10.1021/acs.organomet.6b00690 ◽

2016 ◽

Vol 36 (1) ◽

pp. 64-73 ◽

Cited By ~ 4

Author(s):

Riffat Parveen ◽

Thomas R. Cundari

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Oxidative Addition ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ancillary Ligands

Density functional theory study of methane activation over PdO/HZSM-5

Journal of Molecular Catalysis A Chemical ◽

10.1016/j.molcata.2005.11.054 ◽

2006 ◽

Vol 247 (1-2) ◽

pp. 199-205 ◽

Cited By ~ 25

Author(s):

Jian-guo Wang ◽

Chang-jun Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Methane Activation ◽

Density Functional Theory Study ◽

Functional Theory

Methane activation on Fe4 cluster: A density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2012.08.057 ◽

2012 ◽

Vol 550 ◽

pp. 41-46 ◽

Cited By ~ 13

Author(s):

Qiao Sun ◽

Zhen Li ◽

Meng Wang ◽

Aijun Du ◽

Sean C. Smith

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Methane Activation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Cluster A

A density functional theory study on the effect of silica support: Methane activation on nickel oxide clusters through a radical mechanism

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2015.12.006 ◽

2016 ◽

Vol 1076 ◽

pp. 65-73 ◽

Cited By ~ 5

Author(s):

Yanyan Xi ◽

Bili Chen ◽

Xufeng Lin ◽

Hui Fu ◽

Chuangye Wang

Keyword(s):

Density Functional Theory ◽

Nickel Oxide ◽

Density Functional ◽

Methane Activation ◽

Radical Mechanism ◽

Silica Support ◽

Density Functional Theory Study ◽

Functional Theory

Kinetic C−H Oxidative Addition vs Thermodynamic C−X Oxidative Addition of Chlorobenzene by a Neutral Rh(I) System. A Density Functional Theory Study†

The Journal of Physical Chemistry A ◽

10.1021/jp902826w ◽

2009 ◽

Vol 113 (43) ◽

pp. 11706-11712 ◽

Cited By ~ 8

Author(s):

Hong Wu ◽

Michael B. Hall

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Oxidative Addition ◽

Density Functional Theory Study ◽

Functional Theory ◽

System A

Screening performance of methane activation over atomically dispersed metal catalysts on defective boron nitride monolayers: A density functional theory study

Chinese Chemical Letters ◽

10.1016/j.cclet.2020.09.015 ◽

2020 ◽

Author(s):

Xiao-Ming Cao ◽

Haijin Zhou ◽

Liyang Zhao ◽

Xuning Chen ◽

Peijun Hu

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Density Functional ◽

Metal Catalysts ◽

Methane Activation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Screening Performance

B, N‐co‐doped graphene‐supported Ir and Pt clusters for methane activation and C─C coupling: A density functional theory study

Journal of Computational Chemistry ◽

10.1002/jcc.26088 ◽

2019 ◽

Vol 41 (3) ◽

pp. 194-202 ◽

Cited By ~ 1

Author(s):

Jemal Yimer Damte ◽

Zhan‐Jun Zhu ◽

Pin‐Jun Lin ◽

Chen‐Hao Yeh ◽

Jyh‐Chiang Jiang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Methane Activation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Doped Graphene ◽

Co Doped

Periodic Density Functional Theory Study of Methane Activation over La2O3: Activity of O2-, O-, O22-, Oxygen Point Defect, and Sr2+-Doped Surface Sites

Journal of the American Chemical Society ◽

10.1021/ja0121235 ◽

2002 ◽

Vol 124 (28) ◽

pp. 8452-8461 ◽

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Author(s):

Michael S. Palmer ◽

Matthew Neurock ◽

Michael M. Olken

Keyword(s):

Density Functional Theory ◽

Point Defect ◽

Density Functional ◽

Methane Activation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Surface Sites