Innovating Photocatalysis with Sulphide Perovskite Materials

欧洲绿色协议的实施是当今欧盟的最高优先事项和最大挑战之一。加速我国经济的脱碳需要具有成本效益的绿色氢气的生产、大规模和长期的(季节性)氢气储存解决方案，以及开发利用氢气作为化学原料的新方法。PHOTOCAT3.0将绕过下一代硫化物钙钛矿型光催化剂的开发来解决这些挑战，这些光催化剂可以高效地产生绿色氢，以氨的形式存储，并将其用于从二氧化碳合成化学品。这些下一代光催化剂将在可见光光谱范围内的光捕获以及针对高价值产品的选择性断裂和化学键建立方面表现出色。对于光催化剂的设计，该项目的灵感来自于自然界用含金属硫簇的酶(氢酶、固氮酶、一氧化碳和甲酸脱氢酶)处理一些相同的化学转化的方法，以及另一方面来自高性能光伏材料，如铜铟镓硫化物和硒化物以及卤化铅钙钛矿。PHOTOCAT3.0的目标是：i)率先开发低温原子层沉积方法以获得高质量的高清晰度硫化物钙钛矿型光催化剂；ii)通过先进的表征技术对这类新兴材料的光电子和表面催化性能建立前所未有的了解；iii)对它们在光催化转化具有巨大经济和环境重要性的小分子方面的性能进行基准测试；iv)使用贝叶斯优化来加速材料的发现，以便从最少的实验和样品中预测最优的催化性能。这种方法将产生光催化系统迫切需要的效率突破。

The implementation of the European Green Deal is one of the highest priorities and biggest challenges of theEuropean Union today. Accelerating the decarbonisation of our economy requires the cost-effective generationof green hydrogen, large-scale and long-term (seasonal) hydrogen storage solutions and the development ofnew ways to utilise hydrogen as a chemical feedstock. PHOTOCAT3.0 will address these challenges bypioneering the development of next-generation sulphide perovskite photocatalysts that efficiently producegreen hydrogen, store it in form of ammonia and utilise it in the synthesis of chemicals from CO2These next-gen photocatalysts will excel in light-harvesting across the visible light spectrum as well as in theselective breaking and making of chemical bonds targeting high-value products. For the design of thephotocatalysts, this project takes inspiration from nature's approach to tackling some of the same chemicaltransformations with metallo-sulphur cluster-containing enzymes (hydrogenase, nitrogenase and carbonmonoxide and formate dehydrogenases), and, on the other hand, from high-performant photovoltaic materialssuch as copper indium gallium sulphides and selenides and lead halide perovskites. The objectives ofPHOTOCAT3.0 are i) to pioneer the development of low-temperature atomic layer deposition routes to highqualityhighly defined sulphide perovskite photocatalysts, ii) to establish an unprecedented understanding ofoptoelectronic and surface catalytic properties of this emerging class of materials through advancedcharacterisation techniques, iii) to benchmark their performance in photocatalytic transformations of smallmolecules with enormous economic and environmental importance and iv) to accelerate material discoveryusing Bayesian optimisation to predict optimum catalytic performance from a minimum set of experimentsand samples. This approach will produce the urgently needed efficiency breakthroughs of photocatalyticsystems.