DFT investigations on O-O bond formation in water splitting in PSII
Title: DFT investigations on O-O bond formation in water splitting in PSII
SNIC Project: SNIC 2020/13-86
Project Type: SNIC Small Compute
Principal Investigator: Yu Guo <yg2@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2020-11-01 – 2021-11-01
Classification: 10407
Keywords:

Abstract

Photosynthetic water oxidation and oxygen evolution are fundamental biological processes in nature. Theoretical and computational approaches are very important to elucidate the inherent mechanisms. Based on density functional theory as the tool, systematic investigations are about to be carried out on the mechanism of O-O bond formation. So far, we have got preliminary results for the feasibility of the new mechanism, and next step would be DFT study on the significant charge and structural rearrangement before O-O bond formation.