Electronic structure of aqueous two-dimensional photocatalyst

Abstract The electronic structure, in particular the band edge position, of photocatalyst in presence of water is critical for photocatalytic water splitting. We propose a direct and systematic density functional theory (DFT) scheme to quantitatively predict band edge shifts and their microscopic or...

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Autores principales: Dawei Kang, Xianghua Kong, Vincent Michaud-Rioux, Ying-Chih Chen, Zetian Mi, Hong Guo
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/dabbe38067e446e3b253f6b2172d78da
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