UNS:Collaborative Research: Investigating Interfacial Sites in Metal/TiO2 Photocatalysts with in situ Spectroscopy and Computational Modeling

1510810（Li）1511672（Deskins）这项合作研究的重点是基于金属/二氧化钛纳米复合材料的光催化剂的基础研究。二氧化钛光催化剂在水/空气净化和太阳能燃料产生中已被广泛研究。在二氧化钛表面沉积金属纳米颗粒可以大大提高光子能量在进行靶向表面反应中的利用率。然而，很少有人知道的确切结构和功能的催化位点之间的金属和二氧化钛相的界面区域。这项研究可能会导致更好地设计基于地球丰富元素的创新半导体光催化剂，以实现高效的太阳能转换。该项目还将支持教育活动，向公众广泛有效地传播可持续发展概念，并为妇女和代表性不足的少数群体充分参与STEM领域提供机会。该项目的具体目的是研究界面，低配位金属网站如何改变（i）铜/二氧化钛的产品选择性和（ii）锡/二氧化钛纳米复合材料在光催化还原二氧化碳为燃料的反应性。含有单个组分之间的界面的金属/二氧化钛纳米复合材料已经证明在太阳能电池中具有增强的反应性。关于界面的网站的知识是很重要的研究，但目前的理解是有限的，没有强有力的理论基础。 在这个项目中，合理设计的界面网站将使用无机和有机金属前体合成，广泛的特点与技术的组合，并在光催化二氧化碳还原评估。将使用原位光谱技术（FTIR和EPR）和计算建模（密度泛函理论）研究合成的界面位点的结构和功能。通过拟议的研究，PI希望建立界面位点的结构-功能关系，这些关系也适用于许多其他（光）催化系统。 该技术的研究对于深入了解纳米材料及其商业化应用具有重要意义。尤其重要的是理论和实验之间的联系，这有可能推动技术超越拟议工作中探索的二氧化碳减排的具体例子。PI建议通过本科生指导和课程开发将他们的研究与教育相结合。从事拟议研究项目的学生将在一个对可持续能源未来和减少温室气体产生非常重要的领域接受跨学科培训。

1510810(Li) & 1511672 (Deskins)This collaborative research is focused on fundamental studies of photocatalysts based on metal/titania nanocomposites. Titania photocatalysts have been extensively studied in water/air purification and solar fuel generation. Depositing metal nanoparticles on titania surfaces can greatly improve the utilization of photonic energy in carrying out targeted surface reactions. However, little is known about the exact structure and function of catalytic sites in the interfacial region between the metal and titania phases. This research will potentially lead to better design of innovative semiconductor photocatalysts based on earth-abundant elements for efficient solar energy conversion. The project will also support educational activities to broadly and effectively disseminate sustainability concepts to the public, and provide opportunities for full participation of women and underrepresented minorities in STEM fields. The specific aim of this project is to investigate how interfacial, low coordination metal sites alter (i) product selectivity of copper/titania and (ii) reactivity of tin/titania nanocomposites in photocatalytic reduction of carbon dioxide into fuels. Metal/titania nanocomposites containing interfaces between individual components have demonstrated enhanced reactivity in solar photocatalysis. Knowledge regarding interfacial sites is important for photocatalysis research, but understanding is currently limited and without strong theoretical basis. In this project, rationally designed interfacial sites will be synthesized using inorganic and organometallic precursors, extensively characterized with a combination of techniques, and evaluated in photocatalytic carbon dioxide reduction. The structure and function of the synthesized interfacial sites will be investigated using in situ spectroscopic techniques (FTIR and EPR) and computational modeling (density functional theory). Through the proposed research, the PIs hope to establish structure-function relationships for interfacial sites that are also applicable to many other (photo)catalytic systems. The technology investigated potentially is very important to the understanding and commercial application of photocatalysis. Especially important is the link between theory and experiment which has the potential to advance technology beyond the specific example of carbon dioxide reduction explored in the proposed work. The PIs propose to integrate their research with education via undergraduate mentoring and curriculum development. Students working on the proposed research project will receive interdisciplinary training in a field of great importance toward a sustainable energy future and reduced greenhouse gas generation.