Catalytic properties of nano-brass clusters: A density functional theory study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113237 ◽

2021 ◽

Vol 1200 ◽

pp. 113237

Author(s):

Qiman Liu ◽

Yunhu Hu ◽

Longjiu Cheng

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Catalytic Properties ◽

Density Functional Theory Study ◽

Functional Theory

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Catalytic Properties of Near-Surface Alloy of Transition Metal in Aluminum: A Density Functional Theory Study of Structural and Electronic Properties

The Journal of Physical Chemistry C ◽

10.1021/jp4072839 ◽

2013 ◽

Vol 117 (47) ◽

pp. 25077-25089 ◽

Author(s):

M. M. Zheng ◽

S. J. Li ◽

Y. Su ◽

G. Chen ◽

Y. Kawazoe

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Electronic Properties ◽

Density Functional ◽

Catalytic Properties ◽

Surface Alloy ◽

Density Functional Theory Study ◽

Functional Theory ◽

Near Surface ◽

Structural And Electronic Properties

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Density Functional Theory Study on the Catalytic Properties of BaTiO3 as Solid Oxide Fuel Cell Anode

ECS Transactions ◽

10.1149/05701.2723ecst ◽

2013 ◽

Vol 57 (1) ◽

pp. 2723-2732 ◽

Author(s):

D. S. Rivera ◽

T. Ishimoto ◽

M. Koyama

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Density Functional ◽

Catalytic Properties ◽

Solid Oxide ◽

Density Functional Theory Study ◽

Functional Theory ◽

Fuel Cell Anode

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Enhancing Catalytic Properties of Iron- and Nitrogen-Doped Carbon for Nitrogen Reduction through Structural Distortion: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c04510 ◽

2021 ◽

Author(s):

Weitao Shan ◽

Guofeng Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Catalytic Properties ◽

Structural Distortion ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nitrogen Reduction ◽

Nitrogen Doped ◽

Nitrogen Doped Carbon

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Density Functional Theory Study on Electric Field Induced Structure Variations, Binding and Catalytic Properties in Several Low-Dimensional Systems

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2010.1606 ◽

2010 ◽

Vol 7 (11) ◽

pp. 2225-2261 ◽

Author(s):

W. Liu ◽

Q. Jiang

Keyword(s):

Density Functional Theory ◽

Electric Field ◽

Density Functional ◽

Catalytic Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Low Dimensional ◽

Induced Structure

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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 ◽

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 ◽

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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Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

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