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- W2013079551 abstract "Doping with nitrogen in controllable configurations is very valuable to tailor the properties of graphene. Here we report density-functional theory calculations of chemical reactions of ammonia, a widely used nitrogen source, at vacancies and edges of graphene, through which we explore strategies to achieve N-doped graphene with optimized properties. We show that at different defects, ammonia reacts to form nitrogen impurities in distinct configurations, i.e. graphitic-N at single vacancies, pyridinic- or pyrrolic-N at divacancies, pyrrolic-N at armchair edges, and N in a four-member ring at zigzag edges. Moreover, different nitrogen-related defect configurations introduce distinct changes in the electronic structure of graphene. By calculating the core level shift of C1s electrons, we find configuration-dependent redistribution of electrons around the N-dopant. A discussion of how to achieve optimized doping and enhanced chemical reactivity in experiments is included." @default.
- W2013079551 created "2016-06-24" @default.
- W2013079551 creator A5077906043 @default.
- W2013079551 creator A5079321569 @default.
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- W2013079551 date "2013-01-01" @default.
- W2013079551 modified "2023-09-23" @default.
- W2013079551 title "Introduction of nitrogen with controllable configuration into graphene via vacancies and edges" @default.
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- W2013079551 doi "https://doi.org/10.1039/c3ta13610h" @default.
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