dye regeneration mechanisms between dyes and redox couple in dye sensitized solar cell in energy devices
Title: dye regeneration mechanisms between dyes and redox couple in dye sensitized solar cell in energy devices
SNIC Project: SNIC 2021/22-857
Project Type: SNIC Small Compute
Principal Investigator: Lanlan He <lanlanhe@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2021-11-05 – 2022-01-01
Classification: 10402
Keywords:

Abstract

Acknowledge the dynamical rate constants as well as the mechanism of dye regeneration is of significance for promoting the power conversion efficiency of dye sensitized solar cell. Although the mechanism of dye regeneration has been studied by static density functional theory and classical molecular dynamics simulation, a dynamics ab initio molecular dynamics simulation is essential for unveiling dye regeneration accurately. Here, we plan to study dye regeneration by using ab initio molecular dynamics simulation. The results will provide some useful information for developing the power conversion efficiency of dye sensitized solar cell.