Proceedings of MATSUS Fall 2023 Conference (MATSUSFall23)
DOI: https://doi.org/10.29363/nanoge.matsus.2023.288
Publication date: 18th July 2023
Despite fossil fuels having brought forth the dawn of civilisation as we know it, they have also left an enduring effect on the Earth’s climate. To address this, it is imperative that we devise renewable technologies to decarbonise our economy. For example, one could envision using sunlight to drive (photo)electrochemical water splitting devices to produce H2, a highly energy-dense fuel when compressed and stored. A major roadblock in realizing this, however, is the lack of affordable and efficient catalysts for the oxygen evolution reaction (OER).
In this talk I will describe our recent efforts to rationalize the activity of OER electrocatalysts[1,2] by means of reaction descriptors and how to utilize this knowledge to guide the design of more efficient materials. In addition, I will discuss how this approach can be translated to molecular systems[3] and present a series of catalyst design principles to accelerate the discovery of “ideal” molecular OER catalysts via high-throughput[4] and machine learning studies.[5] Finally, I will present a new platform that we have developed to automate the generation of bottom-up molecular OER databases to boost the discovery of molecular systems which can be ultimately immobilized onto solid supports to design hybrid OER materials.
We are very grateful to the Irish Research Council (GOIPG/2019/2367) and the Science Foundation Ireland (SFI-20/FFP-P/ 8740) for the financial support, and the DJEI/DES/SFI/HEA Irish Centre for High-End Computing (ICHEC) for the generous provision of computational resources.
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