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Controlling Nuclearity and Structure of the Active Centers for Hydrogen Addition to Carbon-Oxygen Bonds

EMSL Project ID


Catalytic hydrogenation of C=O bonds and the reductive cleavage of C-O bonds are important reactions in the upgrading of highly dispersed renewable carbon resources. Enabling low-temperature pathways for efficient hydrogen addition reactions requires catalytic sites with higher activity than that found in current industrial processes. To develop systems with higher reaction rates, homogeneous and heterogeneous catalysts will be analyzed and developed in parallel. Identifying specific and common elements in the reaction paths will aid the development of joint strategies for enhancing reaction rates. This will be accomplished by systematically modifying the electronic properties and functional environments in both molecular and solid catalysts. Single atoms, clusters of few metal atoms, and sub-nm particles as catalytic centers supported on solid surfaces and stabilized in coordination compounds or decorated by their ligands will provide the platform for the joint activities. We propose to investigate the activity of such systems for catalyzing the elementary steps of hydrogen addition to C=O functionalities and reductive cleavage of C-O bonds as well as the associated reaction mechanisms. These reactions require activation of both molecular hydrogen and the reacting substrates. Therefore, we will probe the interaction of H2 with the catalytic sites, the nature of activated hydrogen, and the impact of the substrate structure on the hydrogenation of CO2, aldehydes, ketones, carboxylic acids, and esters.

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Principal Investigator

Janos Szanyi
Pacific Northwest National Laboratory