Computational study to determine redox potential of nitroxide radical and their derivatives compounds along with their analysis as redox-coupe in dye sensitized solar cell's (DSSC)

Zahra R. Puteri, Yuly Kusumawati*, Athar L. Ivansyah, Muhamad A. Martoprawiro

*Corresponding author for this work

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

1 Citation (Scopus)

Abstract

The determination of redox potential (E°) was performed by computational study with variation of correlation-function B3LYP, CAM-B3LYP and ωb97-XD for pipiridine, azaadamantane and azaphenalene of nitroxide radical compounds with DFT method. The basis set of 6-13G(d) was used for geometry optimization and frequency calculation. The results showed that the calculation of redox potential with CAM-B3LYP method has the smallest error that is 1.191%. 4-hydroxy TEMPO compound with E° of 0.754 V (vs NHE) is promising to be used as a redox couple on DSSC's application due to Voc, ΔEregeneration and RCT value consideration.

Original languageEnglish
Title of host publication3rd International Seminar on Chemistry
Subtitle of host publicationGreen Chemistry and Its Role for Sustainability
EditorsFredy Kurniawan, Yuly Kusumawati, Sri Fatmawati, Hendro Juwono, Adi Setyo Purnomo
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735417755
DOIs
Publication statusPublished - 14 Dec 2018
Event3rd International Seminar on Chemistry: Green Chemistry and Its Role for Sustainability, ISOC 2018 - Surabaya, Indonesia
Duration: 18 Jul 201819 Jul 2018

Publication series

NameAIP Conference Proceedings
Volume2049
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference3rd International Seminar on Chemistry: Green Chemistry and Its Role for Sustainability, ISOC 2018
Country/TerritoryIndonesia
CitySurabaya
Period18/07/1819/07/18

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