Density functional theory studies of methane dissociation on anode catalysts in solid-oxide fuel cells: Suggestions for coke reduction

2007 ◽  
Vol 247 (1) ◽  
pp. 20-33 ◽  
Author(s):  
N GALEA ◽  
D KNAPP ◽  
T ZIEGLER
Keyword(s):  
Density Functional Theory ◽  
Fuel Cells ◽  
Solid Oxide Fuel Cells ◽  
Density Functional ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
Functional Theory ◽  
Anode Catalysts ◽  
Methane Dissociation

Modeling basic components of solid oxide fuel cells using density functional theory: Bulk and surface properties of CeO2

2012 ◽  
Vol 606 (3-4) ◽  
pp. 305-311 ◽  
Author(s):  
Thomas Désaunay ◽  
Armelle Ringuedé ◽  
Michel Cassir ◽  
Frédéric Labat ◽  
Carlo Adamo
Keyword(s):  
Density Functional Theory ◽  
Fuel Cells ◽  
Solid Oxide Fuel Cells ◽  
Surface Properties ◽  
Density Functional ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
Functional Theory

scholarly journals Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells

2018 ◽  
Vol 20 (45) ◽  
pp. 28685-28698 ◽  
Author(s):  
Albert Aniagyei ◽  
Nelson Y. Dzade ◽  
Richard Tia ◽  
Evans Adei ◽  
C. R. A. Catlow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Fuel Cells ◽  
Solid Oxide Fuel Cells ◽  
Ab Initio ◽  
Density Functional ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
Functional Theory ◽  
Reduction Reactions ◽  
O2 Adsorption

We present a Hubbard-corrected density functional theory (DFT+U) study of the adsorption and reduction reactions of oxygen on the pure and 25% Ca-doped LaMnO3 (LCM25) {100} and {110} surfaces.

Controlling surface cation segregation in a nanostructured double perovskite GdBaCo2O5+δ electrode for solid oxide fuel cells

Nanoscale ◽  
2019 ◽  
Vol 11 (44) ◽  
pp. 21404-21418 ◽  
Author(s):  
Uzma Anjum ◽  
Manish Agarwal ◽  
Tuhin Suvra Khan ◽  
Prateek Prateek ◽  
Raju Kumar Gupta ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Solid Oxide Fuel Cells ◽  
Density Functional ◽  
Molecular Level ◽  
Double Perovskite ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
Mechanistic Studies ◽  
Functional Theory

Mechanistic studies, utilizing molecular dynamics (MD) and density functional theory (DFT) calculations, were undertaken to provide a molecular level explanation of Ba cation segregation in double perovskite GdBaCo2O5+δ (GBCO) electrodes.

Carbon Deposition and Sulfur Tolerant La0.4Sr0.5Ba0.1TiO3–La0.4Ce0.6O1.8 Anode Catalysts for Solid Oxide Fuel Cells

2015 ◽  
Vol 151 ◽  
pp. 81-88 ◽  
Author(s):  
Yi-Fei Sun ◽  
Jian-Hui Li ◽  
Shao-Hua Cui ◽  
Karl T. Chuang ◽  
Jing-Li Luo
Keyword(s):  
Fuel Cells ◽  
Solid Oxide Fuel Cells ◽  
Carbon Deposition ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
Anode Catalysts
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