TY - GEN
T1 - The comparison of nitroxide radical derivative compound interaction with brookite and anatase surface
T2 - 14th Joint Conference on Chemistry 2019, JCC 2019
AU - Kusumawati, Yuly
AU - Astuti, Leli D.
AU - Santoso, Eko
AU - Akhlus, Syafsir
N1 - Publisher Copyright:
© 2020 Author(s).
PY - 2020/6/2
Y1 - 2020/6/2
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85086339253&partnerID=8YFLogxK
U2 - 10.1063/5.0005271
DO - 10.1063/5.0005271
M3 - Conference contribution
AN - SCOPUS:85086339253
T3 - AIP Conference Proceedings
BT - 14th Joint Conference on Chemistry 2019
A2 - Rahmawati, Fitria
A2 - Saraswati, Teguh Endah
A2 - Nugrahaningtyas, Khoirina Dwi
A2 - Marliyana, Soerya Dewi
A2 - Kusumaningsih, Triana
PB - American Institute of Physics Inc.
Y2 - 10 September 2019 through 11 September 2019
ER -