期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 5, 页码 2106-2112出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp309203k
关键词
-
资金
- NSF [DMR-0804407]
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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