Improving Water Splitting Efficiency by Density Functional Theory Calculations

In this proposal, we suggest Density Functional Theory (DFT) calculations in the field of water splitting. In the different projects, we will calculate the oxygen evolution reaction (OER). The obtained results are not only fundamentally important to understand the OER better, but will also be used in a multi-scale modeling approach with the aim to simulate electrochemical data directly from an electrochemical model. This approach will allow for identifying the limiting processes at electrochemical interfaces through direct comparison with experimental data. The results of the multi-scale modeling approach will contribute to design and fabricate efficient photoelectrodes with increased performance in the future. In specific, we propose 3 projects in this proposal: A) simulation of the effects of adsorbate-adsorbate interaction during the OER, B) simulation of the co-catalyst –substrate - water interaction, and C) simulation of the OER catalysed by new, two-dimensional materials. The DFT calculations are computationally expensive and cannot be carried out at local machines at DIFFER. We therefore ask in this proposal for 4,416,000 SBU for 2 PhDs and 1 Post Doc for one year.