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Dual-functional BODIPY–coumarin photosensitizers for DSSCs and photocatalytic H2 evolution: A DFT/TD-DFT study of halogenation and anchoring-group engineering

delete2026-05-06
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PRE
AI
M
Muhammad Arvito Ramadhan
O
Okta Suryani *
L
Lala Adetia Marlina *
A
Aulia Sukma Hutama
S
Suci Zulaikha Hildayani
T
Trisna Kumala Sari
R
Riga Riga
H
Hanif Sabawi Ma'ruf
DOI：10.1016/j.comptc.2026.115855delete
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Abstract

Abstract

En 中文
• Bodipy-coumarin modification derivates was simulated for dye-sensitized solar cells and dye-sensitized photocatalytic hydrogen production systems • Calculation using DFT/TD-DFT method with CAM-B3LYP XC and 6–311 G(d,p) basis. • Structural modification of halogen and anchoring group aims to gain red-shift light absorption • Driving force injection, electrochemical properties, and HER evolution for molecular design are analyzed
Keywords:
BODIPY-coumarin
DFT/TD-DFT
dye-sensitized solar cells
photocatalytic hydrogen evolution
halogenation

Journal

Computational and Theoretical Chemistry cover
Computational and Theoretical Chemistry
IF:
2.8
Papers:
771
Citations:
7.2K

Organization

U
universitas negeri padang
Scholars:
517
Papers: 292
Citations: 6
U
universitas gadjah mada
Scholars:
491
Papers: 190
Citations: 0
B
brin
Scholars:
356
Papers: 115
Citations: 1
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