CO2 activation at atomically dispersed Si sites of N-doped graphenes: Insight into distinct electron mechanisms from first-principles calculations

Two types of single-atom Si-embedded N-doped graphene sheets, denoted as SiNxC3−x and SiNxC4−x, were designed for CO2 activation and electroreduction. The first-principles calculations show that CO2 can be chemically adsorbed at the single-atom Si sites of SiN1C2, SiN2C1, SiN3C0, SiN3C1, and SiN4C0...

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Autores principales: Lei Fang, Zexing Cao
Formato: article
Lenguaje:EN
Publicado: AIP Publishing LLC 2021
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Acceso en línea:https://doaj.org/article/5596540b9f574a43b2c4d07e3832724e
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