Heterogeneous Catalysis for Carbon-Carbon Bond Forming Reactions using Clusters Supported on Defect-Engineered and Chemically Modified Graphene-based Materials

开发高效、可回收、廉价的合成药物成分的催化剂是化学研究的重要目标。目前，钯催化剂广泛应用于医药领域。然而，这些过程往往会在反应产物中留下残留的金属污染。此外，催化剂价格昂贵，难以回收和循环使用。在这个项目中，弗吉尼亚联邦大学的Samy El-Hill教授和Shiv Khanna教授以及他们的学生正在开发基于负载在石墨烯材料上的钯纳米颗粒的新型催化剂来解决这些问题。El-Hell和Khanna教授致力于培训所有级别的学生，并鼓励来自里士满地区高中的VCU本科生和项目种子学生参与该项目，在那里他们将发展宝贵的研究技能。在化学系化学催化项目的资助下，弗吉尼亚联邦大学的Samy El-Hill博士和Shiv Khanna博士正在对各种石墨烯材料负载的钯和钯-镍纳米颗粒的多相交叉偶联催化活性有一个基本的了解。最终目标是开发一种高效、廉价的催化剂，以实现可持续的交叉偶联反应。与实验工作平行进行的是密度泛函理论(DFT)计算，目的是研究如何控制石墨烯载体的物理和化学修饰，以影响表面缺陷的性质和密度，改善载体的电子给体和受体特性，并允许双金属催化剂中的相邻位置进行共催化。El-Hill博士和Khanna博士积极参与多学科前沿研究领域的研究生和本科生的教育和培训，这些领域包括多相催化、纳米材料、表面科学和理论化学。外展计划的重点是招募代表性不足的少数族裔和女性本科生和高中生参与研究，以支持该项目的更广泛影响。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

Developing efficient, recyclable, and inexpensive catalysts for the synthesis of pharmaceutical ingredients is an important goal of chemical research. Currently, palladium catalysts are used extensively in pharmaceutical applications. However, these processes often leave residual metal contamination in the reaction products. In addition, the catalysts are expensive and difficult to recover and recycle. In this project, Professors Samy El-Shall and Shiv Khanna and their students at Virginia Commonwealth University are developing new catalysts based on palladium nanoparticles supported on graphene-based materials to address these problems. Professors El-Shall and Khanna are deeply engaged in training students at all levels and are encouraging VCU undergraduates and Project SEED students from the Richmond area high schools to participate in the project where they will develop valuable skills as researchers.With funding from the Chemical Catalysis Program of the Chemistry Division, Drs. Samy El-Shall and Shiv Khanna of Virginia Commonwealth University are developing a fundamental understanding of the heterogeneous cross-coupling catalytic activity of palladium and palladium-nickel nanoparticles supported on a variety of graphene-based materials. The ultimate objective is to develop an efficient and inexpensive catalyst that could allow sustainable cross-coupling reactions. Density functional theory (DFT) calculations are carried out in parallel to the experimental work to investigate how the physical and chemical modifications of the graphene-based support can be controlled to influence the nature and density of surface defects, to improve the electron donor and acceptor characteristics of the support, and to allow carrying out co-catalysis on neighboring sites in a bimetallic catalyst. Drs. El-Shall and Khanna are actively engaged in the education and training of graduate and undergraduate students in the multi-disciplinary cutting edge research areas of heterogeneous catalysis, nanomaterials, surface science, and theoretical chemistry. Outreach programs are focused on recruitment of underrepresented minorities and women undergraduates and high school students to participate in the research in support of the broader impact of the project.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.