The comparison of nitroxide radical derivative compound interaction with brookite and anatase surface: A guide to choose the best photoanode for DSSC application

Yuly Kusumawati*, Leli D. Astuti, Eko Santoso, Syafsir Akhlus

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

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.

Original languageEnglish
Title of host publication14th Joint Conference on Chemistry 2019
EditorsFitria Rahmawati, Teguh Endah Saraswati, Khoirina Dwi Nugrahaningtyas, Soerya Dewi Marliyana, Triana Kusumaningsih
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735419964
DOIs
Publication statusPublished - 2 Jun 2020
Event14th Joint Conference on Chemistry 2019, JCC 2019 - Surakarta, Indonesia
Duration: 10 Sept 201911 Sept 2019

Publication series

NameAIP Conference Proceedings
Volume2237
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference14th Joint Conference on Chemistry 2019, JCC 2019
Country/TerritoryIndonesia
CitySurakarta
Period10/09/1911/09/19

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