期刊
JOURNAL OF MATERIALS CHEMISTRY C
卷 3, 期 16, 页码 4148-4155出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5tc00256g
关键词
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资金
- Ministry of Science and Higher Education [UMO 2011/03/B/ST5/01495, UMO-2011/03/N/ST5/04470]
- Polish Ministry of Science and Higher Education [11.11.180.654]
- PL-Grid Infrastructure
A series of materials based on titanium dioxide nanoparticles and anthraquinone dyes have been modelled using the quantum mechanical minimalistic model. Based on the computational results some spectral and photoelectrochemical properties of these materials have been predicted. Experimental studies indicate that the quantum-chemical predictions are correct. New materials exhibit interesting switching properties and moderate photosensitization towards visible light. Furthermore, based on excited state properties of dye-semiconductor hybrids diverse photocatalytic properties, including the activation of molecular oxygen, can be predicted.
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