Untangling Photoreactivity of Oxide Nanoparticles

解开氧化物纳米粒子的光反应性

• 批准号: 2310205
• 负责人: Lisa Fredin
• 金额: $ 44.79万
• 依托单位: Lehigh University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-09-01 至 2026-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2310205&HistoricalAwards=false
• 关键词: Untangling; Photoreactivity; Oxide; Nanoparticles

With support from the Chemical Structure, Dynamics, and Mechanisms A (CSDM-A) program in the Division of Chemistry, Lisa Fredin of Lehigh University is exploring the photochemical and photophysical properties of titanium dioxide nanoparticles using computational methods. While surface structure is known to have a fundamental impact on the properties of photocatalysts, most current models cannot capture the complexity of real experimental systems. In particular, nanosized photocatalysts are widely used but new models that can predict the reactivity at corners and edges of these particles are needed. Dr. Fredin and her students will build systematic nanotitania models and then use them to directly explore photophysics and reactivity of this industrially important material. Their discoveries could lead to a better understanding of the chemistry and physics of nanotitania interfaces and transform how models of photocatalysts are developed. In addition, their efforts could increase diversity and computationally literacy in the STEM (science, technology, engineering and mathematics) workforce through providing immersive research experiences for early career undergraduates and students from underrepresented groups and dedicated hands-on scientific computation and coding workshops.This project focuses on computational studies of photophysics and reactivity of nanotitania particles. The proposed work will build large cluster models of nanostructured titania with both faceted and amorphous surfaces. By systematically comparing various shaped particles, the proposed research has the potential to provide a more complete understanding of how to model the photoresponse and reactivity of nanoscale oxides before running an experiment. Using density functional theory (DFT) methods and large cluster models, this work aims to provide the first systematic calculation of photocatalytic barriers on oxide facet edges and amorphous nanoparticle surfaces. This study will likely improve first principle models of photocatalysis by providing in depth insights into important materials used in a wide variety of applications and reactions.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在化学系化学结构、动力学和机制A（CSDM-A）项目的支持下，利哈伊大学的丽莎·弗雷丁正在利用计算方法探索二氧化钛纳米颗粒的光化学和物理学性质。虽然已知表面结构对光催化剂的性质具有根本性影响，但大多数当前模型不能捕捉真实的实验系统的复杂性。特别是，纳米光催化剂被广泛使用，但需要新的模型，可以预测这些颗粒的角落和边缘的反应性。Fredin博士和她的学生将建立系统的纳米二氧化钛模型，然后用它们直接探索这种工业重要材料的物理学和反应性。他们的发现可以更好地理解纳米二氧化钛界面的化学和物理学，并改变光催化剂模型的开发方式。此外，他们的努力可以增加多样性和计算素养的STEM（科学，技术，工程和数学）劳动力，通过提供沉浸式的研究经验，为早期职业本科生和学生从代表性不足的群体和专门的动手科学计算和编码研讨会。这个项目的重点是计算研究的物理和纳米二氧化钛颗粒的反应。拟议的工作将建立大型团簇模型的纳米结构二氧化钛与刻面和无定形表面。通过系统地比较各种形状的颗粒，拟议的研究有可能提供一个更完整的了解如何在运行实验之前模拟纳米氧化物的光响应和反应性。使用密度泛函理论（DFT）方法和大簇模型，这项工作的目的是提供第一个系统的计算氧化物小面边缘和无定形纳米颗粒表面的光催化屏障。这项研究可能会通过深入了解各种应用和反应中使用的重要材料来改进第一原理模型。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。