Tetrathiafulvalene-Benzothiadiazole: A Metal-Free Photocatalyst for Hydrogen Production.

ABSTRACT: In this work, a series of hybrid tetrathiafulvalene-benzothiadiazole (TTF-BTD) are designed and applied as a metal-free photocatalyst for hydrogen production, particularly under visible light irradiation. Density functional theory calculations are used to shed light on the photophysical properties observed in the various TTF-BTD derivatives and investigated by the obtained data. Because band gap engineering has normally been used as an effective approach, we studied the effect of the various functional groups on the band gap to set a favorable band alignment with photocatalysts. An increase in highest occupied molecular orbital and lowest unoccupied molecular orbital energy levels is observed in the order CH₃ < Br < CF₃ < COOMe < CN. The results discover that COOMe-TT

SUBMITTER: Mahmoudi H 

PROVIDER: S-EPMC9685743 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature