期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 862, 期 1-3, 页码 44-48出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2008.04.022
关键词
DFT; dye-sensitized solar cells; natural dyes
As dye-sensitizers in DSSCs, natural cyanidin, crocetin and phycocyanobilin have been studied using density functional theory (DFT) at the B3LYP/6-31G(d) and B3LYP/6-31+G(d) levels. Ground state geometries, electronic transition energies and oxidation potentials are reported. The HOMO --> LUMO transition describes all lowest singlet excited states. The ground state oxidation potentials are calculated to be 0.86 V, 1.72 V and 1.14 V (vs. a normal hydrogen electrode, NHE), respectively, and the excited state oxidation potentials are -1.86 V, -2.6 V and -1.6 V (vs. NHE), respectively. Deprotonation order is determined by calculating proton affinities at different sites. (C) 2008 Elsevier B.V. All rights reserved.
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