Title:	Analysis of secondary sphere interactions in Ru-based water oxidation catalysts
DNr:	SNIC 2020/13-29
Project Type:	SNIC Small Compute
Principal Investigator:	Alexander Kravberg <okr@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2020-04-09 – 2021-05-01
Classification:	10407
Keywords:

Abstract

Previously in this project, we have successfully developed new equatorial ligands for the family of Ru 7-coordinated complexes active as water oxidation catalysts. As a continuation of this project, we are now investigating how the introduced changes in the ligands' geometry and electronics affect the energy demands and kinetics of the key catalytic cycle steps. In this part of the project we are planning to use both quantum chemical calculations and molecular dynamics simulations.