[S1] S1 New Materials Science On Nanoscale Structures and Functions of Crystal Defect Cores, II (1)

[S1.8] Evaluation of catalytic activity of LaMn_0.5Co_0.5O₃ for oxygen reduction reaction by first-principles calculations

*Shunsuke HIRAOKA¹, Shinya OSAKI¹, Ikuya YAMADA², Shunsuke YAGI³, Hidekazu IKENO² (1. Osaka Prefecture University (graduate student), 2. Osaka Prefecture University, 3. University of Tokyo)

Keywords:第一原理計算、酸素還元反応触媒、ペロブスカイト型酸化物、固溶体

密度汎関数法に基づく第一原理計算によりペロブスカイト型酸化物LaMn_0.5Co_0.5O₃の酸素還元反応触媒活性の評価を行い, 電子状態の観点からCo, Mnの固溶による触媒活性向上の要因を検討した.