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• W2334643172 abstract "The 15N NMR chemical shifts of possible nitrogen-containing moieties at edges and defects of graphene are investigated by using the first-principles method. Our computational results show that pyridine-like and graphite-like N can be rather easily identified using the 15N NMR technique, in agreement with experiment. On the other hand, pyridinium-like 15N is hardly distinguished from the pyrrole-like one using the NMR, because these 15N nuclei give nearly overlapping signals. However, our simulations suggest that 1H NMR is useful to discriminate between them; the NMR chemical shifts of 1H directly bonded with pyridinium-like and pyrrole-like N along the armchair edge are estimated to be 0.8 and 10.1 ppm, respectively, while the corresponding chemical shift for pyridinium-like N along the zigzag edge is located between them. The 15N NMR signals for various moieties at edges we considered are found to be similar to the corresponding ones at defects except for pyridine-like nitrogens. Conversely, the 15N NMR chemical shifts are altered sensitively by the degree of aggregation of pyridine-like 15N atoms both along armchair edges and at defect sites. Interestingly, the graphite-like 15N doped along zigzag edges, which was attributed in our previous work to an active configuration for oxygen reduction reaction at the cathode of fuel cells, is identifiable via NMR irrespective of the details of samples such as edge terminations, dopant distributions, and graphene sizes." @default.
• W2334643172 created "2016-06-24" @default.
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• W2334643172 date "2014-06-12" @default.
• W2334643172 modified "2023-09-28" @default.
• W2334643172 title "NMR Chemical Shifts of ¹⁵N-Bearing Graphene" @default.
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• W2334643172 doi "https://doi.org/10.1021/jp502190y" @default.
• W2334643172 hasPublicationYear "2014" @default.
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