Oxygen Reduction Activity on Perovskite Oxide Surfaces: A Comparative First-Principles Study of LaMnO3, LaFeO3, and LaCrO3

The understanding of oxygen reduction reaction (ORR) activity on perovskite oxide surfaces is essential for promising future fuel cell applications. We report a comparative study of the ORR mechanisms on LaBO3 (B = Mn, Fe, Cr) surfaces by first-principles calculations based on density functional the...

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Bibliographic Details
Published inJournal of physical chemistry. C Vol. 117; no. 5; pp. 2106 - 2112
Main Authors Wang, Yan, Cheng, Hai-Ping
Format Journal Article
LanguageEnglish
Published Columbus, OH American Chemical Society 07.02.2013
Subjects
Chemistry
Electrochemistry
Exact sciences and technology
General and physical chemistry
Miscellaneous (electroosmosis, electrophoresis, electrochromism, electrocrystallization, ...)
Chemical reduction
Hartree-Fock calculations
Oxygen
Perovskite type compound
Lanthanum Chromites
Density functional method
Generalized gradient approximation
Lanthanum Manganites
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Summary:The understanding of oxygen reduction reaction (ORR) activity on perovskite oxide surfaces is essential for promising future fuel cell applications. We report a comparative study of the ORR mechanisms on LaBO3 (B = Mn, Fe, Cr) surfaces by first-principles calculations based on density functional theory (DFT). Results obtained from varied DFT methods such as generalized gradient approximation (GGA), GGA+U and the hybrid Hartree–Fock density functional method are reported for comparative purposes. We find that the results calculated from hybrid-functional method suggest that the order of ORR activity is LaMnO3 > LaCrO3 > LaFeO3, which is in better agreement with recent experimental results (Suntivich et al., Nature Chemistry 2011, 3, 546) than those using the GGA or GGA+U method.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp309203k