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Computational Study on the Catalytic Mechanism of Oxygen Reduction on La0.5Sr0.5MnO3 in Solid Oxide Fuel Cells

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  • This work was supported by the U.S. DOE Basic Energy Science (under Grant No. DE-FG02-06ER15837DOE) and the University Coal Program (under Grant No. DEFG26-06NT42735). The authors acknowledge the use of CPUs from National Center for High-Performance Computing, Taiwan, supported by INER under contract No. NL 940251. M.C.L. also acknowledges supports from the MOE ATP program, Taiwan Semiconductor Manufacturing Co. for the TSMC Distinguished Professorship and Taiwan National Science Council for the Distinguished Visiting Professorship at the Center for Interdisciplinary Molecular Science, National Chiao Tung University, Hsinchu, Taiwan. Y.M.C. thanks Dr. Daniel Spišák for drawing of charge density differences.

Abstract

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Bessere Kathodenmaterialien für Festoxidbrennstoffzellen können mit quantenchemischen Rechnungen zur Reduktion von Sauerstoff auf der Oberfläche von Sr-dotiertem LaMnO3 identifiziert werden (La0.5Sr0.5MnO3=LSM0.5). Die Reduktion verläuft über Superoxo- (La-super und Mn-super) und Peroxo-Intermediate (Mn-per), eine Dissoziation und den Einbau in den Festkörper (La-diss und Mn-diss) sowie Diffusion zu einer günstigeren Position (Produkt). YSZ=Y-dotiertes Zirconiumoxid.

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