A predictive, ab initio design of enhanced plasmonic photocatalysts

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Plasmonic catalysis is a promising platform for sunlight-driven chemical reactions that employs optically absorptive plasmonic-metal/semiconductor nanostructures. However, it suffers from poor external quantum efficiencies. The aim of this project is to rationally design an efficient plasmonic photocatalyst utilizing state-of-the-art ab initio computations. The project is expected to provide insights on various atomic-level reaction steps involved and consequently develop a set of catalyst design principles to guide experiments. The project will largely benefit Australia’s and international renewable energy sector and chemical industries by generating knowledge in catalysis relevant for hydrogen production and greenhouse gas reduction.