Density Functional Theory Modeling of A-site Cation Diffusion in Bulk LaMnO3±δfor Solid Oxide Fuel Cell Cathodes

Yueh-Lin Lee; Yuhua Duan; Dane Morgan; Dan Sorescu; Harry Abernathy; Gregory A Hackett

doi:10.1149/07801.2797ecst

Density Functional Theory Modeling of A-site Cation Diffusion in Bulk LaMnO3±δfor Solid Oxide Fuel Cell Cathodes

ECS Transactions ◽

10.1149/07801.2797ecst ◽

2017 ◽

Vol 78 (1) ◽

pp. 2797-2806 ◽

Cited By ~ 1

Author(s):

Yueh-Lin Lee ◽

Yuhua Duan ◽

Dane Morgan ◽

Dan Sorescu ◽

Harry Abernathy ◽

...

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Density Functional ◽

Solid Oxide ◽

Oxide Fuel ◽

Cation Diffusion ◽

Functional Theory ◽

Fuel Cell Cathodes ◽

A Site ◽

Cell Cathodes

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Density Functional Theory Modeling of A-site Cation Diffusion in Bulk LaMnO3 ±δ for Solid Oxide Fuel Cell Cathodes

ECS Meeting Abstracts ◽

10.1149/ma2017-03/1/331 ◽

2017 ◽

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Density Functional ◽

Solid Oxide ◽

Oxide Fuel ◽

Cation Diffusion ◽

Functional Theory ◽

Fuel Cell Cathodes ◽

A Site ◽

Cell Cathodes

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Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1−xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes

Physical Review Applied ◽

10.1103/physrevapplied.8.044001 ◽

2017 ◽

Vol 8 (4) ◽

Cited By ~ 4

Author(s):

Yueh-Lin Lee ◽

Yuhua Duan ◽

Dane Morgan ◽

Dan C. Sorescu ◽

Harry Abernathy ◽

...

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Solid Oxide Fuel Cell ◽

Density Functional ◽

Solid Oxide ◽

Oxide Fuel ◽

Cation Diffusion ◽

Functional Theory ◽

Fuel Cell Cathodes ◽

Cell Cathodes

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Studying Reduction in Solid Oxide Fuel Cell Activity with Density Functional Theory− Effects of Hydrogen Sulfide Adsorption on Nickel Anode Surface

The Journal of Physical Chemistry C ◽

10.1021/jp072450k ◽

2007 ◽

Vol 111 (39) ◽

pp. 14457-14468 ◽

Cited By ~ 27

Author(s):

Natasha M. Galea ◽

Eugene S. Kadantsev ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Hydrogen Sulfide ◽

Fuel Cell ◽

Solid Oxide Fuel Cell ◽

Density Functional ◽

Cell Activity ◽

Solid Oxide ◽

Anode Surface ◽

Oxide Fuel ◽

Functional Theory

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Direct modeling of the electrochemistry in the three-phase boundary of solid oxide fuel cell anodes by density functional theory: a critical overview

Physical Chemistry Chemical Physics ◽

10.1039/c3cp53943a ◽

2014 ◽

Vol 16 (5) ◽

pp. 1798-1808 ◽

Cited By ~ 24

Author(s):

M. Shishkin ◽

T. Ziegler

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Phase Boundary ◽

Density Functional ◽

Solid Oxide ◽

Oxide Fuel ◽

Functional Theory ◽

Three Phase ◽

Direct Modeling ◽

Critical Overview

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Density Functional Theory Study of Dopant Effect on Sintering in the Anode of Solid Oxide Fuel Cell

ECS Transactions ◽

10.1149/06801.3187ecst ◽

2015 ◽

Vol 68 (1) ◽

pp. 3187-3193 ◽

Cited By ~ 3

Author(s):

J. Xu ◽

Y. Higuchi ◽

N. Ozawa ◽

M. Kubo

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Solid Oxide Fuel Cell ◽

Density Functional ◽

Solid Oxide ◽

Oxide Fuel ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dopant Effect

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Density Functional Theory Study for Ni Diffusion on Ni(111) Surface under Solid Oxide Fuel Cell Operating Condition

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b03440 ◽

2016 ◽

Vol 120 (30) ◽

pp. 16641-16648 ◽

Cited By ~ 3

Author(s):

Kazuhide Nakao ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Solid Oxide Fuel Cell ◽

Density Functional ◽

Solid Oxide ◽

Oxide Fuel ◽

Density Functional Theory Study ◽

Functional Theory ◽

Operating Condition

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A-Site Deficient (Pr[sub 0.6]Sr[sub 0.4])[sub 1−s]Fe[sub 0.8]Co[sub 0.2]O[sub 3−δ] Perovskites as Solid Oxide Fuel Cell Cathodes

Journal of The Electrochemical Society ◽

10.1149/1.3194786 ◽

2009 ◽

Vol 156 (10) ◽

pp. B1257 ◽

Cited By ~ 21

Author(s):

K. Kammer Hansen

Keyword(s):

Fuel Cell ◽

Solid Oxide Fuel Cell ◽

Solid Oxide ◽

Oxide Fuel ◽

Fuel Cell Cathodes ◽

A Site ◽

Cell Cathodes

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Understanding Active Sites in Pyrolyzed Fe–N–C Catalysts for Fuel Cell Cathodes by Bridging Density Functional Theory Calculations and 57Fe Mössbauer Spectroscopy

ACS Catalysis ◽

10.1021/acscatal.9b02586 ◽

2019 ◽

Vol 9 (10) ◽

pp. 9359-9371 ◽

Cited By ~ 32

Author(s):

Tzonka Mineva ◽

Ivana Matanovic ◽

Plamen Atanassov ◽

Moulay-Tahar Sougrati ◽

Lorenzo Stievano ◽

...

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Active Sites ◽

Density Functional ◽

57Fe Mössbauer Spectroscopy ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

57Fe Mossbauer Spectroscopy ◽

Fuel Cell Cathodes ◽

Cell Cathodes

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Density Functional Theory Study on the Catalytic Properties of BaTiO3 as Solid Oxide Fuel Cell Anode

ECS Transactions ◽

10.1149/05701.2723ecst ◽

2013 ◽

Vol 57 (1) ◽

pp. 2723-2732 ◽

Cited By ~ 2

Author(s):

D. S. Rivera ◽

T. Ishimoto ◽

M. Koyama

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Density Functional ◽

Catalytic Properties ◽

Solid Oxide ◽

Oxide Fuel ◽

Density Functional Theory Study ◽

Functional Theory ◽

Cell Anode ◽

Fuel Cell Anode

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J0802-2-5 Molecular Dynamics and Density Functional Theory (DFT) approach on mechanical and fracture properties of Solid Oxide Fuel Cell (SOFC)

The proceedings of the JSME annual meeting ◽

10.1299/jsmemecjo.2010.7.0_217 ◽

2010 ◽

Vol 2010.7 (0) ◽

pp. 217-218

Author(s):

Takeo MATSUYAMA ◽

Miho NAKAMURA ◽

Nobuki OZAWA ◽

Tomomi SHIMAZAKI ◽

Momoji KUBO

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Fuel Cell ◽

Solid Oxide Fuel Cell ◽

Density Functional ◽

Solid Oxide ◽

Oxide Fuel ◽

Functional Theory ◽

Fracture Properties ◽

Mechanical And Fracture Properties

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