酸化物電極触媒の計算予測

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  • Computational Approach to Oxide Electrocatalysts
  • サンカブツ デンキョク ショクバイ ノ ケイサン ヨソク

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<p>Defective oxide electrocatalysts are gaining attention as a platinum substitute for the hydrogen fuel cell. Oxygen reduction reaction (ORR) catalyzed at the surface is predicted using an exhaustive first-principles approach. After investigating the equilibrium distribution of the oxygen vacancies and nitrogen impurities at a tetragonal ZrO2(101), adsorption energy of the ORR intermediates was calculated. The free energy profile depends on the defect configuration. The profile obtained for stable configurations showed that the rate-determining step is the removal of OH and the heat of the reaction is comparable to that of the defect-free surface. It is thus suggested that the role of the defects in enhancing the current density observed experimentally is possibly due to enhanced carrier supply through a defect-induced gap state.</p>

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  • 表面と真空

    表面と真空 66 (6), 349-353, 2023-06-10

    公益社団法人 日本表面真空学会

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