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The graphene-supported palladium and palladium-yttrium nanoparticles for the oxygen reduction and ethanol oxidation reactions: Experimental measurement and computational validation
- The graphene-supported palladium and palladium-yttrium nanoparticles for the oxygen reduction and ethanol oxidation reactions: Experimental measurement and computational validation
- Seo, MH[Seo, Min Ho]; Choi, SM[Choi, Sung Mook]; Seo, JK[Seo, Joon Kyo]; Noh, SH[Noh, Seung Hyo]; Kim, WB[Kim, Won Bae]; Han, B[Han, Byungchan]
- DGIST Authors
- Seo, MH[Seo, Min Ho]; Seo, JK[Seo, Joon Kyo]; Noh, SH[Noh, Seung Hyo]; Han, B[Han, Byungchan]
- Issue Date
- Applied Catalysis B: Environmental, 129, 163-171
- Article Type
- Ab Initio Density Functional Theories (DFT); Alkaline Fuel Cell; Alkaline Fuel Cells; Alkaline Media; Alkaline Solutions; Alloys; Calculations; Computational Validation; Cyclic Voltammetry; D-Band Centers; Density Functional Theory; Descriptors; Electrocatalyst; Electrocatalysts; Electrochemical Studies; Electrolytic Reduction; Electronic Structure; Ethanol Oxidation Reaction; Experimental Measurements; Graphene; Nanoparticles; Negative Values; Oxygen Reduction; Oxygen Reduction Reaction; Palladium; Pd Alloy; Pd Atoms; Rotating Disk Electrodes; Rotating Disks; XRD; Yttrium
- Oxygen reduction and ethanol oxidation reaction (ORR and EOR) have been studied on graphene nanosheet-supported (GNS) pure Pd and Pd3Y nanoscale-alloy (Pd/GNS and Pd3Y/GNS) electrocatalysts. The electrochemical studies were carried out for ORR both in acidic and alkaline solutions employing a rotating disk electrode (RDE), and performed for EOR in alkaline media with cyclic voltammetry method. The structure and composition of the Pd and Pd3Y nanoparticles were verified using TEM, XRD and XPS. We combine the experimental measurements with ab initio density functional theory (DFT) calculations to identify the d-band center position of Pd atom in the pure Pd and Pd3Y alloys as a function of site on near the surface. Both approaches clearly show that alloying the Pd with Y significantly modifies the electronic structures of Pd atoms. Core-level of Pd 3d5/2 shifts to a negative value, which increases the d-band center of Pd atom and enhances the bond strength of PdO, which implies good catalysts for EOR but ORR. Our results indicate that the electronic structure of the Y-modified bimetallic Pd alloy is a good descriptor for the catalytic activity. © 2012 Elsevier B.V.
- Elsevier B.V.
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- Department of Energy Science and EngineeringEnergy Systems Engineering1. Journal Articles
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