Density Functional Theory Analysis of Metal/Graphene Systems As a Filter Membrane to Prevent CO Poisoning in Hydrogen Fuel Cells

Deborah J. D. Durbin; Cecile Malardier-Jugroot

doi:10.1021/jp109758t

Density Functional Theory Analysis of Metal/Graphene Systems As a Filter Membrane to Prevent CO Poisoning in Hydrogen Fuel Cells

The Journal of Physical Chemistry C ◽

10.1021/jp109758t ◽

2010 ◽

Vol 115 (3) ◽

pp. 808-815 ◽

Cited By ~ 24

Author(s):

Deborah J. D. Durbin ◽

Cecile Malardier-Jugroot

Keyword(s):

Density Functional Theory ◽

Fuel Cells ◽

Density Functional ◽

Hydrogen Fuel Cells ◽

Co Poisoning ◽

Hydrogen Fuel ◽

Theory Analysis ◽

Functional Theory ◽

Filter Membrane

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Density Functional Theory Study of Iron Phthalocyanine Porous Layer Deposited on Graphene Substrate: A Pt-Free Electrocatalyst for Hydrogen Fuel Cells

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b10327 ◽

2016 ◽

Vol 120 (10) ◽

pp. 5384-5391 ◽

Cited By ~ 20

Author(s):

Sean Mussell ◽

Pabitra Choudhury

Keyword(s):

Density Functional Theory ◽

Fuel Cells ◽

Porous Layer ◽

Density Functional ◽

Iron Phthalocyanine ◽

Hydrogen Fuel Cells ◽

Density Functional Theory Study ◽

Hydrogen Fuel ◽

Functional Theory

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A density functional theory study on 3d metal/graphene for the removal of CO from H2feed gas in hydrogen fuel cells

RSC Advances ◽

10.1039/c4ra15937c ◽

2015 ◽

Vol 5 (21) ◽

pp. 16394-16399 ◽

Cited By ~ 8

Author(s):

Kai Li ◽

Yang Li ◽

Hao Tang ◽

Menggai Jiao ◽

Ying Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Fuel Cells ◽

Density Functional ◽

Hydrogen Fuel Cells ◽

Density Functional Theory Study ◽

Hydrogen Fuel ◽

Functional Theory

In M/graphene (M = Sc–Cu) systems, Fe, Co and Ni show higher efficiency for the removal of CO from H2feed gas.

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From Density Functional Theory to Microchemical Device Homogenization: Model Prediction of Hydrogen Production For Portable Fuel Cells

International Journal for Multiscale Computational Engineering ◽

10.1615/intjmultcompeng.v2.i2.40 ◽

2004 ◽

Vol 2 (2) ◽

pp. 221-238 ◽

Cited By ~ 14

Author(s):

S. R. Deshmukh ◽

A. B. Mhadeshwar ◽

M. I. Lebedeva ◽

D. G. Vlachos

Keyword(s):

Density Functional Theory ◽

Fuel Cells ◽

Hydrogen Production ◽

Model Prediction ◽

Density Functional ◽

Functional Theory ◽

Homogenization Model

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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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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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