Photoelectrochemical cells with molecular catalysts for water oxidation
Title: Photoelectrochemical cells with molecular catalysts for water oxidation
SNIC Project: SNIC 2019/7-4
Project Type: SNIC Small Compute
Principal Investigator: Qijun Meng <qm@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2019-02-01 – 2021-03-01
Classification: 10407
Keywords:

Abstract

My doctoral project will focus on the design and fabrication of photoanodes via molecular engineering (especially molecular catalysts) for highly efficient photoelectrochemical water splitting. Particularly, we use bismuth vanadate and tungsten trioxide as main semiconductor materials decorated with Cobalt cubane or ruthenium-based molecular catalysts. We need density functional theory to calculate the change of band structure of semiconductor photoanode (like CB and VB position) before and after molecular modification to reveal the mechanism of PEC performance improvement.