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Rational design of common transition metal-nitrogen-carbon catalysts for oxygen reduction reaction in fuel cells

Title
Rational design of common transition metal-nitrogen-carbon catalysts for oxygen reduction reaction in fuel cells
Author(s)
Zheng, YongpingYang, Dae-SooKweun, Joshua M.Li, ChenzheTan, KuiKong, FantaiLiang, ChaopingChabal, Yves J.Kim, Yoon YoungCho, MaenghyoYu, Jong-SungCho, Kyeongjae
Issued Date
2016-12
Citation
Nano Energy, v.30, pp.443 - 449
Type
Article
Author Keywords
DFT calculationsRational catalyst designMetal and nitrogen doped grapheneNon-precious-metalOxygen reduction reaction
Keywords
BatteriesCarbonCatalyst DesignsCATALYSTSCATHODE CATALYSTDENSITY-FUNCTIONAL THEORYDensity Functional TheoryDESIGNDesign For TestabilityDft CalculationDft CalculationsDoping (Additives)ElectrocatalystsElectrolytic ReductionFE-N/CFE/N/C-CATALYSTSFuel CellsGas Fuel PurificationGrapheneIronManganeseMetal and Nitrogen Doped GrapheneMETALSNickelNitrogenNitrogen Doped GrapheneNon-Precious-MetalNon-Precious MetalsOXIDEOxygenOxygen Reduction ReactionPrecious MetalsRational Catalyst DesignREDUCTIONSITESSurfacesTransition Metals
ISSN
2211-2855
Abstract
Bio-inspired non-precious-metal catalysts based on iron and cobalt porphyrins are promising alternatives to replace costly platinum-based catalysts for oxygen reduction reaction (ORR) in fuel cells. However, the exact nature of the active sites is still not clearly understood, and further optimization design is needed for practical applications. Here, we report a rational catalyst design process by combining density functional theory (DFT) calculations and experimental validations. Two sets of square-planar (MNxC4-x) and square-pyramid (MNxC5-x) active centers (M=Mn, Fe, Co, Ni) incorporated in graphene were examined using DFT. Fe-N-5 and Co-N-4 sites were identified theoretically to have the best performance in fuel cells, while Ni-NxC4-x sites catalyze the most H2O2 byproduct. Graphene samples with well-dispersed incorporations of metals were synthesized, and the following electrochemical measurements show an excellent agreement with the theoretical predictions, indicating that a successful design framework and systematic understanding toward the catalytic nature of these materials are established.
URI
http://hdl.handle.net/20.500.11750/2150
DOI
10.1016/j.narioen.2016.10.037
Publisher
Elsevier B.V.
Related Researcher
  • 유종성 Yu, Jong-Sung
  • Research Interests Materials chemistry; nanomaterials; electrochemistry; carbon and porous materials; fuel cell; battery; supercapacitor; sensor and photochemical catalyst
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Appears in Collections:
Department of Energy Science and Engineering Light, Salts and Water Research Group 1. Journal Articles

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