Designing efficient charge-transfer metal-semiconductors heterojunctions for hydrogen generation

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M-SC heterojunctions can offer intriguing opportunities for solar photocatalysis. Using earth-abundant metals for these materials can not only reduce environmental impact but also place photochemical water splitting as a competitive hydrogen generation technology.This project will assess a wide range of M-SC combinations for their suitability as photocatalysts for the generation of hydrogen from water, replacing current catalysts based on expensive precious metals. In particular, we will explore materials based on Nb semiconductors in conjunction with metals such as Co, Cu, Ni or Mo. Materials will be synthesised, fully characterized (by means of surface and optical techniques) and tested towards the photogeneration of hydrogen from water. First-principles computational methods will be used to determine the materials density of states (DOS), charge-density differences, and band offsets to provide an educated understanding of the materials efficiency trends.