Exploring Spin Distribution and Electronic Properties in FeN4-Graphene Catalysts with Edge Terminations
Ismail Can Oguz,
Frederic Jaouen,
Tzonka Mineva
Abstract:Understanding the spin distribution in FeN4-doped graphene nanoribbons with zigzag and armchair terminations is crucial for tuning the electronic properties of graphene-supported non-platinum catalysts. Since the spin-polarized carbon and iron electronic states may act together to change the electronic properties of the doped graphene, we provide in this work a systematic evaluation using a periodic density-functional theory-based method of the variation of spin-moment distribution and electronic properties wi… Show more
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