Presentation Information
[8p-P01-42]Density functional theory analysis of S-Scheme charge transfer at WO3/C3N5 interface
〇Shusuke Yoneyama1, Kosei Ito1, Fons Paul1, Kei Noda1 (1.Keio univ.)
Keywords:
photocatalyst,DFT
The high efficiency of hydrogen generation in composite photocatalysts consisting of tungsten oxide (WO3) and nitrogen-rich layered carbon nitride (C3N5), a type of polymer semiconductor, has been reported to be due in part to an S-scheme type charge separation mechanism. We performed structural optimization of the WO3/C3N5 interface using density functional theory (DFT) and theoretical analysis of charge transfer associated with interface formation, investigating the possibility of S-scheme charge transfer from a theoretical calculation perspective.