Rational Design of Heterogeneous Catalysts for Sustainable Applications

向基于使用可再生能源和替代原材料取代化石资源的环境友好型经济过渡是我们这个时代的主要科学挑战之一。目前，许多研究活动都是针对利用半导体光催化剂，如二氧化钛（TiO 2），以收获可再生的太阳能和生产氢气。然而，这些传统的光催化剂存在一些问题，如高电子-空穴复合和可见光吸收差，导致效率较低。本项目将探索开发用于可持续制氢和CO2转化的新型光催化材料。我们的愿景是重新设想传统的基于TiO 2的光催化系统，通过有机物的重整产生氢气并转化CO2，引发功能材料的协同耦合。该项目的成功将为科学界提供优化的催化系统和有前途的技术，以解决环境危机和能源短缺问题。主要目标是：-确定表面化学的作用，包括带隙和活性位点的性质，在光催化剂的效率。建立一个强大的微观动力学模型来预测不同光催化剂和操作条件下所研究的反应系统的行为，并开发一种筛选方法。评估工程光催化剂的活性和选择性。参与这项研究的博士生将设计具有明确结构和组成的模型催化剂，并通过计算和实验技术的结合对反应过程进行机械理解。

The transition toward an environmental friendly economy based on the use of renewable energy and alternative raw materials replacing fossil resources is one of the main scientific challenges of our time. Many research activities are currently directed toward the utilization of semiconductor photocatalysts, such as titanium dioxide (TiO2) to harvest the renewable solar energy and produce hydrogen. However, these conventional photocatalysts present several problems, such as high electron-hole recombination and poor absorption of visible light, which lead to low efficiencies.This project will explore the development of new photocatalytic materials for sustainable hydrogen production and CO2 conversion. Our vision is to reimagine the conventional TiO2-based photocatalytic systems to produce hydrogen from reforming of organics and convert CO2, invoking a synergistic coupling of functional materials. Success of this project will provide the scientific community with optimized catalytic systems and with promising technologies to address the environmental crises and energy shortage.The key objectives are: - Identifying the roles of surface chemistry, including band gap and nature of the active sites, in the efficiency of the photocatalysts.- Building a robust microkinetic model to predict the behaviour of the investigated reacting systems over different photocatalysts and operating conditions, and developing a screening approach.- Evaluating the activity and selectivity of the engineered photocatalysts.The PhD student participating in this research will design model catalysts with a well-defined structure and composition and develop a mechanistic understanding of the reacting processes through a combination of computational and experimental techniques.