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 |
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Formato: | article |
Lenguaje: | EN |
Publicado: |
Nature Portfolio
2021
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Materias: | |
Acceso en línea: | https://doaj.org/article/dabbe38067e446e3b253f6b2172d78da |
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