A Periodic Density Functional Theory Analysis of CO Chemisorption on Pt(111) in the Presence of Uniform Electric Fields†

P. Deshlahra; E. E. Wolf; W. F. Schneider

doi:10.1021/jp810518x

A Periodic Density Functional Theory Analysis of CO Chemisorption on Pt(111) in the Presence of Uniform Electric Fields†

The Journal of Physical Chemistry A ◽

10.1021/jp810518x ◽

2009 ◽

Vol 113 (16) ◽

pp. 4125-4133 ◽

Cited By ~ 41

Author(s):

P. Deshlahra ◽

E. E. Wolf ◽

W. F. Schneider

Keyword(s):

Density Functional Theory ◽

Electric Fields ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory ◽

Co Chemisorption ◽

Co Chemisorption On Pt

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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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Exceptional mechano-electronic properties in the HfN2 monolayer: a promising candidate in low-power flexible electronics, memory devices and photocatalysis

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02999h ◽

2020 ◽

Vol 22 (37) ◽

pp. 21275-21287 ◽

Cited By ~ 3

Author(s):

Manish Kumar Mohanta ◽

I. S. Fathima ◽

Abir De Sarkar

Keyword(s):

Density Functional Theory ◽

Low Power ◽

Electronic Properties ◽

Electric Fields ◽

Flexible Electronics ◽

Density Functional ◽

External Perturbation ◽

Density Functional Theory Calculations ◽

Promising Candidate ◽

Functional Theory

The response of the electronic properties of the HfN2 monolayer to external perturbation such as strain and electric fields has been investigated using density functional theory calculations for its device-based applications and photocatalysis.

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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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