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

M-Sc异质结可以为太阳能光催化提供诱人的机会。使用地球上丰富的金属作为这些材料不仅可以减少对环境的影响，而且可以将光化学分解水作为一种具有竞争力的制氢技术。本项目将评估一系列M-SC组合作为光催化剂在从水中生成氢的适用性，以取代目前基于昂贵贵金属的催化剂。特别是，我们将探索以Nb半导体为基础的材料，以及钴、铜、镍或钼等金属。材料将被合成，充分表征(通过表面和光学技术)，并针对从水中光产生氢气进行测试。第一性原理计算方法将被用来确定材料的态密度(DOS)、电荷密度差和带偏移，以提供对材料效率趋势的有教育的理解。

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.