Oxygen Reduction on Pt(111) Cathode of Fuel Cells
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概要
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We investigate the oxygen reduction reaction (ORR) on Pt(111) surface in the presence of hydronium ion. The ORR is proposed to proceed through two adsorption pathways: one is through the dissociative adsorption that forms adsorbed oxygen atoms Oad on the surface ("ad" means in the adsorbed state on the surface), followed by a reductive transition in the presence of hydronium ion that transits Oad into the adsorbed hydroxyl (OH)ad. In this pathway, the first electron transfers after dissociation of O2; the other is through the molecular adsorption on the surface, followed by a reductive adsorption in the presence of hydronium ion in which first electron transfers after the O2 adsorption to form the adsorbed end-on intermediate OadOH before continuing the reaction with another hydronium ion to form the adsorbed hydroxyl (OH)ad. In both cases, the reaction is completed by the reductive desorption of (OH)ad in the presence of hydronium ion to form water molecules. In this work, we focus our study on the reductive transition in the first pathway and the reductive adsorption in the second pathway. Through adiabatic potential energy for the proton motion from hydronium ion to the Pt surface, the isolated state of H3O+ from the Pt surface is determined, which is then used as the initial state for studying the potential energy of hydronium motion. In addition, the optimized structures for the reaction intermediates are also obtained. Comparing the results of non-hydrated and hydrated H3O+, we find that increasing the number of water molecules stabilizes the (OH)ad in the reductive transition and the OadOH in the reductive adsorption. Moreover, water molecules generate the activation barrier for the OadOH intermediate formation in the reductive adsorption.
- Physical Society of Japanの論文
- 2009-11-15
著者
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Son Do
Graduate School Of Engineering Osaka University
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David Melanie
Graduate School Of Engineering Osaka University
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Kasai Hideaki
Graduate School Of Engineering Osaka University
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Nakanishi Hiroshi
Graduate School Of Engineering Osaka University
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Nakanishi Hiroshi
Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871
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Son Do
Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871
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Nakanishi Hiroshi
Graduate School of Bioresources, Mie University
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