Lifting the Pt{100} surface reconstruction through oxygen adsorption: A density functional theory analysis

N. Aaron Deskins; Jochen Lauterbach; Kendall T. Thomson

doi:10.1063/1.1893718

Lifting the Pt{100} surface reconstruction through oxygen adsorption: A density functional theory analysis

The Journal of Chemical Physics ◽

10.1063/1.1893718 ◽

2005 ◽

Vol 122 (18) ◽

pp. 184709 ◽

Cited By ~ 28

Author(s):

N. Aaron Deskins ◽

Jochen Lauterbach ◽

Kendall T. Thomson

Keyword(s):

Density Functional Theory ◽

Surface Reconstruction ◽

Density Functional ◽

Oxygen Adsorption ◽

Theory Analysis ◽

Functional Theory

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Exploring the catalytic mechanisms of non-noble VIIIB metal dimer embedded in graphene toward CO oxidation by density functional theory analysis

Applied Surface Science ◽

10.1016/j.apsusc.2021.149780 ◽

2021 ◽

pp. 149780

Author(s):

Mingming Luo ◽

Chao Liu ◽

Meiling Liu ◽

Shaik Gouse Peera ◽

Tongxiang Liang

Keyword(s):

Density Functional Theory ◽

Co Oxidation ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory ◽

Catalytic Mechanisms

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Delimiting the boron influence on the adsorptive properties of water and OH radicals on H-terminated Boron Doped Diamond catalysts: A Density Functional Theory analysis

Surface Science ◽

10.1016/j.susc.2016.04.018 ◽

2016 ◽

Vol 653 ◽

pp. 27-33 ◽

Cited By ~ 5

Author(s):

Raciel Jaimes ◽

Jorge Vazquez-Arenas ◽

Ignacio González ◽

Marcelo Galván

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Oh Radicals ◽

Theory Analysis ◽

Boron Doped Diamond ◽

Functional Theory ◽

Boron Doped ◽

Adsorptive Properties

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Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-aminobenzotrifluoride

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.07.004 ◽

2007 ◽

Vol 67 (1) ◽

pp. 214-224 ◽

Cited By ~ 24

Author(s):

N. Sundaraganesan ◽

S. Illakiamani ◽

C. Meganathan ◽

B. Dominic Joshua

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectroscopy ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory

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Density Functional Theory Analysis of the Importance of Coordination Geometry for 5f36d1 versus 5f4 Electron Configurations in U(II) Complexes

Inorganic Chemistry ◽

10.1021/acs.inorgchem.1c02161 ◽

2021 ◽

Author(s):

Justin C. Wedal ◽

Filipp Furche ◽

William J. Evans

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coordination Geometry ◽

Theory Analysis ◽

Functional Theory

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Density Functional Theory Analysis of the Reaction Pathway for Methane Oxidation to Acetic Acid Catalyzed by Pd2+in Sulfuric Acid

Journal of the American Chemical Society ◽

10.1021/ja055756i ◽

2006 ◽

Vol 128 (14) ◽

pp. 4650-4657 ◽

Cited By ~ 27

Author(s):

Shaji Chempath ◽

Alexis T. Bell

Keyword(s):

Density Functional Theory ◽

Acetic Acid ◽

Sulfuric Acid ◽

Methane Oxidation ◽

Density Functional ◽

Reaction Pathway ◽

Theory Analysis ◽

Functional Theory ◽

Acid Catalyzed

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Synthesis, Characterization, and Density Functional Theory Analysis of Uranium and Thorium Complexes Containing Nitrogen-Rich 5-Methyltetrazolate Ligands

Inorganic Chemistry ◽

10.1021/acs.inorgchem.6b00492 ◽

2016 ◽

Vol 55 (10) ◽

pp. 4941-4950 ◽

Cited By ~ 18

Author(s):

Kevin P. Browne ◽

Katie A. Maerzke ◽

Nicholas E. Travia ◽

David E. Morris ◽

Brian L. Scott ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory

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Doped graphene and Ag(1 1 1) hybrid material as fuel cell electrode: New insights on interfacial features and oxygen adsorption from dispersion-corrected density functional theory

Computational Materials Science ◽

10.1016/j.commatsci.2019.109141 ◽

2019 ◽

Vol 169 ◽

pp. 109141

Author(s):

Eduardo Schiavo ◽

Ana B. Muñoz-García ◽

Pasqualino Maddalena ◽

Orlando Crescenzi ◽

Michele Pavone

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Hybrid Material ◽

Density Functional ◽

Oxygen Adsorption ◽

Functional Theory ◽

Fuel Cell Electrode ◽

Doped Graphene ◽

Cell Electrode

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Density Functional Theory Analysis of Host–Guest Interactions in Cu(II)-Based Metal–Organic Frameworks for Pesticide Detection

ACS Applied Nano Materials ◽

10.1021/acsanm.9b01067 ◽

2019 ◽

Vol 2 (9) ◽

pp. 5469-5474 ◽

Cited By ~ 4

Author(s):

Shibashis Halder ◽

Arpita Barma ◽

Corrado Rizzoli ◽

Pritam Ghosh ◽

Partha Roy

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Metal Organic Frameworks ◽

Theory Analysis ◽

Pesticide Detection ◽

Functional Theory ◽

Metal Organic

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Synthesis, Structure, and Density Functional Theory Analysis of a Scandium Dinitrogen Complex, [(C5Me4H)2Sc]2(μ-η2:η2-N2)

Journal of the American Chemical Society ◽

10.1021/ja102681w ◽

2010 ◽

Vol 132 (32) ◽

pp. 11151-11158 ◽

Cited By ~ 45

Author(s):

Selvan Demir ◽

Sara E. Lorenz ◽

Ming Fang ◽

Filipp Furche ◽

Gerd Meyer ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory ◽

Dinitrogen Complex

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A Periodic Density Functional Theory Analysis of the Effect of Water Molecules on Deprotonation of Acetic Acid over Pd(111)

The Journal of Physical Chemistry B ◽

10.1021/jp002797m ◽

2001 ◽

Vol 105 (38) ◽

pp. 9171-9182 ◽

Cited By ~ 53

Author(s):

Sanket K. Desai ◽

Venkataraman Pallassana ◽

Matthew Neurock

Keyword(s):

Density Functional Theory ◽

Acetic Acid ◽

Density Functional ◽

Water Molecules ◽

Theory Analysis ◽

Functional Theory ◽

Effect Of Water

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Lifting the Pt{100} surface reconstruction through oxygen adsorption: A density functional theory analysis

Exploring the catalytic mechanisms of non-noble VIIIB metal dimer embedded in graphene toward CO oxidation by density functional theory analysis

Delimiting the boron influence on the adsorptive properties of water and OH radicals on H-terminated Boron Doped Diamond catalysts: A Density Functional Theory analysis

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-aminobenzotrifluoride

Density Functional Theory Analysis of the Importance of Coordination Geometry for 5f36d1 versus 5f4 Electron Configurations in U(II) Complexes

Density Functional Theory Analysis of the Reaction Pathway for Methane Oxidation to Acetic Acid Catalyzed by Pd2+in Sulfuric Acid

Synthesis, Characterization, and Density Functional Theory Analysis of Uranium and Thorium Complexes Containing Nitrogen-Rich 5-Methyltetrazolate Ligands

Doped graphene and Ag(1 1 1) hybrid material as fuel cell electrode: New insights on interfacial features and oxygen adsorption from dispersion-corrected density functional theory

Density Functional Theory Analysis of Host–Guest Interactions in Cu(II)-Based Metal–Organic Frameworks for Pesticide Detection

Synthesis, Structure, and Density Functional Theory Analysis of a Scandium Dinitrogen Complex, [(C5Me4H)2Sc]2(μ-η2:η2-N2)

A Periodic Density Functional Theory Analysis of the Effect of Water Molecules on Deprotonation of Acetic Acid over Pd(111)

Doped graphene and Ag(1 1 1) hybrid material as fuel cell electrode: New insights on interfacial features and oxygen adsorption from dispersion-corrected density functional theory