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DOE OSTI · 2345068

Electrochemical C–N Bond Formation within Boron Imidazolate Cages Featuring Single Copper Sites

Gerke, Carter S.·Xu, Yuting·Yang, Yuwei·Foley, Gregory D.·Zhang, Briana·Shi, Ethan·Bedford, Nicholas M.·Che, Fanglin·Thoi, V. Sara
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Abstract

Electrocatalysis expands the ability to generate industrially relevant chemicals locally and on-demand with intermittent renewable energy, thereby improving grid resiliency and reducing supply logistics. Herein, we report the feasibility of using molecular copper boron-imidazolate cages, BIF-29(Cu), to enable coupling between the electroreduction reaction of CO 2 (CO 2 RR) with NO 3 – reduction (NO 3 RR) to produce urea with high selectivity of 68.5% and activity of 424 μA cm –2 . Remarkably, BIF-29(Cu) is among the most selective systems for this multistep C–N coupling to-date, despite possessing isolated single-metal sites. The mechanism for C–N bond formation was probed with a combination of electrochemical analysis, in situ spectroscopy, and atomic-scale simulations. We found that NO 3 RR and CO 2 RR occur in tandem at separate copper sites with the most favorable C–N coupling pathway following the condensation between *CO and NH 2 OH to produce urea. In conclusion, this work highlights the utility of supramolecular metal–organic cages with atomically discrete active sites to enable highly efficient coupling reactions.

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32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYAnions, Inorganic carbon compounds, Materials, Selectivity, Ureaanionsinorganic carbon compoundsmaterialsselectivityurea

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Gerke, Carter S., Xu, Yuting, Yang, Yuwei, Foley, Gregory D., Zhang, Briana, Shi, Ethan, Bedford, Nicholas M., Che, Fanglin, Thoi, V. Sara. 2023-11-27. Electrochemical C–N Bond Formation within Boron Imidazolate Cages Featuring Single Copper Sites. https://doi.org/10.1021/jacs.3c08359

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