CO2 dissociation over PtxNi4−x bimetallic clusters with and without hydrogen sources: A density functional theory study

Journal of CO2 Utilization ◽

10.1016/j.jcou.2016.10.008 ◽

2016 ◽

Vol 16 ◽

pp. 431-441 ◽

Author(s):

Juntian Niu ◽

Jingyu Ran ◽

Zhiliang Ou ◽

Xuesen Du ◽

Ruirui Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bimetallic Clusters ◽

Density Functional Theory Study ◽

Functional Theory

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Effect of Adsorption Site, Size, and Composition of Pt/Au Bimetallic Clusters on the CO Frequency: A Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp065286u ◽

2006 ◽

Vol 110 (51) ◽

pp. 14036-14042 ◽

Author(s):

Mark M. Sadek ◽

Lichang Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Adsorption Site ◽

Bimetallic Clusters ◽

Density Functional Theory Study ◽

Functional Theory

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Structural, optical, electronic, and magnetic properties of Ag-Cu bimetallic clusters: a density functional theory study

Journal of Nanoparticle Research ◽

10.1007/s11051-018-4292-5 ◽

2018 ◽

Vol 20 (7) ◽

Author(s):

Li Wei-yin ◽

Zhang Sha ◽

Hai Lian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Bimetallic Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties

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Density functional theory study of small X-doped Mg n (X = Fe, Co, Ni, n = 1–9) bimetallic clusters: equilibrium structures, stabilities, electronic and magnetic properties

Journal of Molecular Modeling ◽

10.1007/s00894-014-2087-x ◽

2014 ◽

Vol 20 (3) ◽

Author(s):

Fanjie Kong ◽

Yanfei Hu

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Bimetallic Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Small X ◽

Equilibrium Structures

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Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b00222 ◽

2019 ◽

Vol 123 (18) ◽

pp. 11899-11907 ◽

Author(s):

Davide Presti ◽

Samuel J. Stoneburner ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bimetallic Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Active Space ◽

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Density functional theory study of adsorption of OOH on Pt-based bimetallic clusters alloyed with Cr, Co, and Ni

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.077 ◽

2005 ◽

Vol 410 (4-6) ◽

pp. 275-281 ◽

Author(s):

J.M. Seminario ◽

L.A. Agapito ◽

L. Yan ◽

P.B. Balbuena

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bimetallic Clusters ◽

Density Functional Theory Study ◽

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 ◽

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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