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Predicting the Most Suitable Surface Candidates of Ta3N5 Photocatalysts for Water-Splitting Reactions Using Screened Coulomb Hybrid DFT Computations

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Ta3N5 is one of the mostly used photocatalysts for visible light-driven water splitting. Using accurate first-principles calculations based on the density functional theory (DFT) with the screened ... Click to show full abstract

Ta3N5 is one of the mostly used photocatalysts for visible light-driven water splitting. Using accurate first-principles calculations based on the density functional theory (DFT) with the screened ...

Keywords: dft; water splitting; water; predicting suitable; surface candidates; suitable surface

Journal Title: Journal of Physical Chemistry C
Year Published: 2020

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