钙钛矿氧还原.pdf

Article pubs.acs.org/JPCC Oxygen Reduction Activity on Perovskite Oxide Surfaces: A Comparative First-Principles Study of LaMnO , LaFeO , and LaCrO 3 3 3 Yan Wang and Hai-Ping Cheng * Department of Physics and Quantum Theory Project, University of Florida, Gainesville, Florida 32611, United States g r o . s c a . s b u p / / : p t t h | k 5 3 1 0 0 2 2 9 , 0 1 3 3 p t j s / u 1 g 2 u 0 1 A . 0 n 1 ABSTRACT: The understanding of oxygen reduction reaction (ORR) activity on perovskite oxide surfaces is essential for o : i G o promising future fuel cell applications. We report a comparative study of the ORR mechanisms on LaBO3 (B = Mn, Fe, Cr) d N I | J 3 surfaces by first-principles calculations based on density functional theory (DFT). Results obtained from varied DFT methods I E 1 B 0 such as generalized gradient approximation (GGA), GGA+U and the hybrid Hartree−Fock density functional method are 2 Y 5, reported for comparative purposes. We find that the results calculated from hybrid-functional method suggest that the order of G 2 O y ORR activity is LaMnO LaCrO LaFeO , which is in better agreement with recent experimental results (Suntivich et al., L r