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- W3033800988 abstract "Brookite and anatase are two of polymorphs TiO2 that are pomising to be used as photoanode in Dye Sensitized Solar Cells (DSSC) application. The application of nitroxide radical compound as a redox couple for DSSC electrolyte is promising because they have a high standard reduction potential. Unfortunately, the couple of these compounds with the anatase photoanode give unsatisfactory results due to the charge recombination phenomenon. Through this research, the interaction of nitroxide radical compound derivatives with the brookite surface has been investigated using Density Functional Theory Methods. The optimized geometry shows that the distance of nitroxide radical compound derivative is closer to the brookite surface (2.917) than the anatase one (3.780). However, the charge transfer for the nitroxide radical compound to the brookite surface (-0.14e) is less than the anatase one (-0.42e). These results indicate that the charge transfer recombination will be less preferable onto the brookite surface. Moreover, the calculation of adsorption energy shows that the adsorption energy of nitroxide radical compound derivative onto the anatase surface is high. The profile of brookite and anatase Density of States (DOS) before and after the nitroxide radical compound is attached also has been figured out." @default.
- W3033800988 created "2020-06-12" @default.
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- W3033800988 date "2020-01-01" @default.
- W3033800988 modified "2023-10-14" @default.
- W3033800988 title "The comparison of nitroxide radical derivative compound interaction with brookite and anatase surface: A guide to choose the best photoanode for DSSC application" @default.
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- W3033800988 doi "https://doi.org/10.1063/5.0005271" @default.
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