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) ◽

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

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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 ◽

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

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The effect of a silica support: a density functional theory study of the C-H bond activation of ethane on a nickel oxide cluster

Journal of Physical Organic Chemistry ◽

10.1002/poc.3509 ◽

2015 ◽

Vol 29 (3) ◽

pp. 134-144 ◽

Author(s):

Xufeng Lin ◽

Yanyan Xi ◽

David L. Phillips ◽

Wenyue Guo

Keyword(s):

Density Functional Theory ◽

Nickel Oxide ◽

Density Functional ◽

Bond Activation ◽

Silica Support ◽

Density Functional Theory Study ◽

Oxide Cluster ◽

Functional Theory

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Density Functional Theory Study of Graphene-based Nickel Oxide Composites for Hydrogen Storage

Egyptian Journal of Solids ◽

10.21608/ejs.2017.148264 ◽

2017 ◽

Vol 40 (1) ◽

pp. 69-77

Keyword(s):

Density Functional Theory ◽

Hydrogen Storage ◽

Nickel Oxide ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oxide Composites

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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 ◽

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

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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 ◽

Author(s):

Jian-guo Wang ◽

Chang-jun Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Methane Activation ◽

Density Functional Theory Study ◽

Functional Theory

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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 ◽

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 ◽

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A density functional theory study of a concerted mechanism for proton exchange between amino acid side chains and water

Theoretical Chemistry Accounts ◽

10.1007/s002140000170 ◽

2000 ◽

Vol 104 (6) ◽

pp. 461-470 ◽

Author(s):

Rajeev Prabhakar ◽

Margareta R. A. Blomberg ◽

Per E. M. Siegbahn

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Proton Exchange ◽

Side Chains ◽

Density Functional Theory Study ◽

Functional Theory ◽

Concerted Mechanism ◽

Amino Acid Side Chains

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Dinuclear Zn(II) Complex Catalyzed Phosphodiester Cleavage Proceeds via a Concerted Mechanism: A Density Functional Theory Study

Journal of the American Chemical Society ◽

10.1021/ja106456u ◽

2011 ◽

Vol 133 (9) ◽

pp. 2904-2915 ◽

Author(s):

Hui Gao ◽

Zhuofeng Ke ◽

Nathan J. DeYonker ◽

Juping Wang ◽

Huiying Xu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Concerted Mechanism ◽

Phosphodiester Cleavage

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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

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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 ◽

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 ◽

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