DFT investigations on O-O bond formation in water splitting in PSII
||DFT investigations on O-O bond formation in water splitting in PSII|
||SNIC Small Compute|
||Yu Guo <email@example.com>|
||Kungliga Tekniska högskolan|
||2020-11-01 – 2021-11-01|
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.