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First principles study of oxygen reduction reaction mechanisms on N-doped graphene with a transition metal support
- First principles study of oxygen reduction reaction mechanisms on N-doped graphene with a transition metal support
- Noh, SH[Noh, Seung Hyo]; Kwak, DH[Kwak, Do Hyun]; Seo, MH[Seo, Min Ho]; Ohsaka, T[Ohsaka, Takeo]; Han, B[Han, Byungchan]
- DGIST Authors
- Kwak, DH[Kwak, Do Hyun]; Han, B[Han, Byungchan]
- Issue Date
- Electrochimica Acta, 140, 225-231
- Article Type
- 3D Metals; Chemical Interactions; Density Functional Theory; Doping (Additives); Electrolytic Reduction; Electronic Structure; First-Principles; First-Principles Density Functional Theory; First-Principles Study; Free-Energy Diagrams; Graphene; Metallic Support; Molecules; N-Doped; N-Doped Graphene on 3D Metal; Oxygen; Oxygen Reduction Reaction; Polymer Electrolyte Membrane Fuel Cell (PEMFC); Proton-Exchange Membrane Fuel Cells (PEMFC); Transition-Metalss
- Using first principles density functional theory calculations, we systematically studied oxygen reduction reactions (ORRs) on N-doped graphene (N-Gr) with and without a Cu metallic support (N-Gr/Cu(111) surface). Our ab-initio calculated free energy diagrams surprisingly show that oxygen molecules are dissociated into two oxygen atoms on the N-Gr/Cu(111) surface, which alters the well-known associative ORR mechanisms on pure graphene and N-Gr. Our results, however, indicate that the mechanistic shift does not directly lead to enhancement of ORR activity once water molecules solvate the N-Gr/Cu(111) surface via substantially stabilized intermediates such as O, OH, and OOH. Our results suggest that transition metal supports can be a promising way to control the ORR mechanism on doped graphene and that the evaluation of ORR activity requires understandings of not only the electronic structures of doped graphene but also the chemical interactions between the intermediates and solvating water molecules. © 2014 Elsevier Ltd.
- Elsevier Ltd
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- Department of Energy Science and EngineeringEnergy Systems Engineering1. Journal Articles
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