Ligand centric approach towards self assembly of biomimetic water oxidation catalysts
Title: Ligand centric approach towards self assembly of biomimetic water oxidation catalysts
SNIC Project: SNIC 2022/22-689
Project Type: SNIC Small Compute
Principal Investigator: Michael Cheah <>
Affiliation: Uppsala universitet
Duration: 2022-07-01 – 2023-07-01
Classification: 10402


Development of large-scale renewable energy storage is critical for further expanding the integration of renewable solar and wind energy into Sweden’s energy mix. Hydrogen produced from electrolytic water oxidation is an important industrial chemical feedstock and a leading candidate for storing renewable energy as high energy density fuel. In this project, we focus on the development of anodes covered by efficient, molecular water oxidizing catalysts (WOC’s) that extract protons and electrons from water for electrolytic hydrogen production. Current development of heterogeneous molecular WOC for use in electrolytic water splitting device comprises three stages (i) optimize performance of molecular WOC in solution, (ii) immobilize WOC onto cathode surface and (iii) device engineering for optimal performance. At present, stage (i) is the major research focus, however, during the immobilization process, the performance of the finely tuned WOC are often lowered thus necessitating additional optimisation. Therefore, the challenge of heterogeneous molecular WOC development is to achieve simultaneous fine tune of activity and immobilization of molecular WOC onto electrode surface. We directly address this challenge by proposing a conceptually new ligand-centric approach that allows self-assembly and connection of molecular WOC’s to anodes in one step. In this project, we will use a combination of DFT and molecular dynamics simulations to design ligands, explore its geometric conformations by MD and optimize the ligand design thereby restricting to conformations that promote self-assembly of molecular WOC with a predefined structural motif.