Oxygen reduction activity on perovskite oxide surfaces: A comparative first-principles study of LaMnO3, LaFeO3, and LaCrO 3

Yan Wang; Hai Ping Cheng

doi:10.1021/jp309203k

Oxygen reduction activity on perovskite oxide surfaces: A comparative first-principles study of LaMnO₃, LaFeO₃, and LaCrO ₃

Yan Wang, Hai Ping Cheng

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

152 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	2106-2112
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	117
Issue number	5
DOIs	https://doi.org/10.1021/jp309203k
State	Published - Feb 7 2013
Externally published	Yes

Funding

Funders	Funder number
National Science Foundation
Directorate for Mathematical and Physical Sciences	0804407

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1021/jp309203k

Cite this

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abstract = "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.",

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AB - 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.

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