Title:	New bda-mimicking ligands for Ru-based water oxidation catalysts
DNr:	SNIC 2019/7-7
Project Type:	SNIC Small Compute
Principal Investigator:	Alexander Kravberg <okr@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2019-02-11 – 2020-03-01
Classification:	10407
Keywords:

Abstract

In this project, we are developing new equatorial ligands for the family of Ru 7-coordinated complexes active in water oxidation. In particular, ligands which can mimick the most successful bda (2,2′−bipyridine−6,6′−dicarboxylate) ligand but would have slightly different electronic or geometric properties are developed. In order to gain better understanding of these features and their influence on the reactivity, we are performing DFT calculations.