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Rational design and performance prediction of organic photosensitizer based on TATA⁺ dye for hydrogen production by photocatalytic decomposition of water.

ABSTRACT: In comparison to metal complexes, organic photosensitive dyes employed in photocatalytic hydrogen production exhibit promising developmental prospects. Utilizing the organic dye molecule TA+0 as the foundational structure, a series of innovative organic dyes, denoted as TA1-1 to TA2-6, were systematically designed. Employing first-principles calculations, we methodically explored the modifying effects of diverse electron-donating groups on the R1 and R2 positions to assess their application potential. Our findings reveal that, relative to the experimentally synthesized TATA+03, the TA2-6 molecule boasts a spatial structure conducive to intramolecular electron transfer, showcasing the most negative reduction potential (E_red = -2.11 eV) and the maximum reaction driving force (△G

SUBMITTER: Yu Y

PROVIDER: S-EPMC10757343 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature

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Rational design and performance prediction of organic photosensitizer based on TATA⁺ dye for hydrogen production by photocatalytic decomposition of water.

OmicsDI is part of the ELIXIR infrastructure

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Dataset Information

Rational design and performance prediction of organic photosensitizer based on TATA+ dye for hydrogen production by photocatalytic decomposition of water.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Rational design and performance prediction of organic photosensitizer based on TATA⁺ dye for hydrogen production by photocatalytic decomposition of water.