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

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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.