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- W4256164035 abstract "Organic dyes and molecular catalysts co-adsorbed on a metal oxide substrate are widely employed for water-splitting photoelectrodes. In this manuscript, we employ first-principles calculations to investigate interactions between a coumarin dye and a molecular catalyst on the nickel oxide substrate in an experimentally verified water-splitting photocathode. The nanoscopic interfacial structures and interfacial charge transfer properties of dye/catalyst/metal oxide hybrid systems in the water-splitting photocathode are elucidated. In particular, the intermolecular hydrogen bond and the substrate-to-catalyst electron transfer stabilize the interfacial structure. The present study helps the fundamental understanding of water-splitting photoelectrodes co-adsorbed with organic dyes and molecular catalysts." @default.
- W4256164035 created "2022-05-12" @default.
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- W4256164035 date "2020-01-01" @default.
- W4256164035 modified "2023-09-23" @default.
- W4256164035 title "Dye-catalyst interactions in a water-splitting system: a first-principles investigation of interfacial structures based on coumarin343/[FeFe](mcbdt)(CO)6/NiO" @default.
- W4256164035 doi "https://doi.org/10.26902/jsc_id58717" @default.
- W4256164035 hasPublicationYear "2020" @default.
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