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Report No.

Selective nitrogen doping in graphene; Enhanced catalytic activity for the oxygen reduction reaction

Wang, X.*; Hou, Z.*; Ikeda, Takashi; Huang, S.-F.*; Terakura, Kiyoyuki*; Boero, M.*; Oshima, Masaharu*; Kakimoto, Masaaki*; Miyata, Seizo*

The structural and electronic properties of N-doped zigzag graphene ribbons with various ratios of di- to monohydrogenated edge carbons are investigated within the density functional theory framework. We find that the stability of graphitic N next to the edge, which is claimed to play important roles in the catalytic activity in our previous work, will be enhanced with increasing the concentration of di-hydrogenated carbons. Furthermore, the di-hydrogenated edge carbons turn out to be easily converted into mono-hydrogenated ones in the presence of oxygen molecules at room temperature. Based on our results, we propose a possible way to enhance the oxygen reduction catalytic activity of N-doped graphene by controlling the degrees of hydrogenation of edge carbons. The characteristic features in the X-ray absorption and emission spectra for each specific N site considered here will also be given.



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Category:Materials Science, Multidisciplinary



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