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Theoretical Study on a Nitrogen-Doped Graphene Nanoribbon with Edge Defects as the Electrocatalyst for Oxygen Reduction Reaction
journal contribution
posted on 2020-03-06, 13:33 authored by Zeming Xie, Mingwei Chen, Shaik Gouse Peera, Chao Liu, Hui Yang, Xiaopeng Qi, Uppalapati Pramod Kumar, Tongxiang LiangBoth
theory and experiment show that sp2 carbon nanomaterials
doped with N have great potential as high-efficiency catalysts for
oxygen reduction reactions (ORR). At present, there are theoretical
studies that believe that C-sites with positive charge or high-spin
density values have higher adsorption capacity, but there are always
some counter examples, such as the N-doped graphene nanoribbons with
edge defects (ND-GNR) of this paper. In this study, the ORR mechanism
of ND-GNR was studied by density functional theory (DFT) calculation,
and then the carbon ring resonance energy was analyzed from the perspective
of chemical graph theory to elucidate the cause and distribution of
active sites in ND-GNR. Finally, it was found that the overpotential
of the model can be adjusted by changing the width of the model or
dopant atoms while still ensuring proper adsorption energy (between
0.5 and 2.0 eV). The minimum overpotential for these models is approximately
0.36 V. These findings could serve as guidelines for the construction
of efficient ORR carbon nanomaterial catalysts.
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N-doped graphene nanoribbonsoxygen reduction reactionshigh-efficiency catalystsadsorption capacity0.36 VOxygen Reduction Reaction2.0 eVadsorption energycarbon ring resonance energychemical graph theoryORR mechanismedge defectshigh-spin density valuesORR carbon nanomaterial catalystsTheoretical Studyoverpotentialdopant atomssp 2 carbon nanomaterialscounter examplesNitrogen-Doped Graphene NanoribbonND-GNRexperiment showDFTEdge Defectsmodel
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