Computational study on the catalytic mechanism of oxygen reduction on La0.5Sr0.5MnO3 in solid oxide fuel cells

YongMan Choi; Ming-Chang Lin; Meilin Liu

doi:10.1002/anie.200700411

Computational study on the catalytic mechanism of oxygen reduction on La_0.5Sr_0.5MnO₃ in solid oxide fuel cells

YongMan Choi^*, Ming-Chang Lin, Meilin Liu

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

100 Scopus citations

Abstract

Designing better cathode materials for solid oxide fuel cells can be aided by quantum-chemical calculations on oxygen reduction on Sr-doped LaMnO ₃ surfaces (La_0.5Sr_0.5MnO₃ = LSM0.5), which show that the reaction (see energy profile [eV]) proceeds via superoxo- (La-super and Mn-super) and peroxo-like (Mn-per) intermediates, dissociation and incorporation into the bulk (La-diss and Mn-diss), and diffusion to a more stable site (Product). YSZ = yttria-stabilized zirconia. (Figure Presented).

Original language	English
Pages (from-to)	7214-7219
Number of pages	6
Journal	Angewandte Chemie - International Edition
Volume	46
Issue number	38
DOIs	https://doi.org/10.1002/anie.200700411
State	Published - 2007

Keywords

Ab initio calculations
Fuel cells
Molecular dynamics
Reaction mechanisms
Reduction

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10.1002/anie.200700411

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title = "Computational study on the catalytic mechanism of oxygen reduction on La0.5Sr0.5MnO3 in solid oxide fuel cells",

abstract = "Designing better cathode materials for solid oxide fuel cells can be aided by quantum-chemical calculations on oxygen reduction on Sr-doped LaMnO 3 surfaces (La0.5Sr0.5MnO3 = LSM0.5), which show that the reaction (see energy profile [eV]) proceeds via superoxo- (La-super and Mn-super) and peroxo-like (Mn-per) intermediates, dissociation and incorporation into the bulk (La-diss and Mn-diss), and diffusion to a more stable site (Product). YSZ = yttria-stabilized zirconia. (Figure Presented).",

keywords = "Ab initio calculations, Fuel cells, Molecular dynamics, Reaction mechanisms, Reduction",

author = "YongMan Choi and Ming-Chang Lin and Meilin Liu",

year = "2007",

doi = "10.1002/anie.200700411",

language = "English",

volume = "46",

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T1 - Computational study on the catalytic mechanism of oxygen reduction on La0.5Sr0.5MnO3 in solid oxide fuel cells

AU - Choi, YongMan

AU - Lin, Ming-Chang

AU - Liu, Meilin

PY - 2007

Y1 - 2007

N2 - Designing better cathode materials for solid oxide fuel cells can be aided by quantum-chemical calculations on oxygen reduction on Sr-doped LaMnO 3 surfaces (La0.5Sr0.5MnO3 = LSM0.5), which show that the reaction (see energy profile [eV]) proceeds via superoxo- (La-super and Mn-super) and peroxo-like (Mn-per) intermediates, dissociation and incorporation into the bulk (La-diss and Mn-diss), and diffusion to a more stable site (Product). YSZ = yttria-stabilized zirconia. (Figure Presented).

AB - Designing better cathode materials for solid oxide fuel cells can be aided by quantum-chemical calculations on oxygen reduction on Sr-doped LaMnO 3 surfaces (La0.5Sr0.5MnO3 = LSM0.5), which show that the reaction (see energy profile [eV]) proceeds via superoxo- (La-super and Mn-super) and peroxo-like (Mn-per) intermediates, dissociation and incorporation into the bulk (La-diss and Mn-diss), and diffusion to a more stable site (Product). YSZ = yttria-stabilized zirconia. (Figure Presented).

KW - Ab initio calculations

KW - Fuel cells

KW - Molecular dynamics

KW - Reaction mechanisms

KW - Reduction

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U2 - 10.1002/anie.200700411

DO - 10.1002/anie.200700411

M3 - Article

C2 - 17639518

AN - SCOPUS:34948853924

SN - 1433-7851

VL - 46

SP - 7214

EP - 7219

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 38

ER -

Computational study on the catalytic mechanism of oxygen reduction on La_0.5Sr_0.5MnO₃ in solid oxide fuel cells

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Keywords

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