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Updated: May 12, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Activity-Selectivity Trends in Electrochemical Urea Synthesis: Co-Reduction of CO2 and Nitrates Over Single-Site
Qinglan Zhao1, Yushen Liu1, Yuan Zhang1
1Department of Chemical and Biological Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, P. R. China.
Abstract:
Electrochemical co-reduction of carbon dioxide and nitrates (CO2NO3RR) holds promise for sustainable urea production. However, the sluggish kinetics of the sixteen-electron transfer and unclear mechanistic understanding strongly impede its development. Here, combined experimental and computational approaches are employed to screen a series of metal phthalocyanine as model catalysts (MPcs, M = Zn, Co, Ni, Cu, and Fe) to uncover the activity-selectivity trends in electrochemical CO2NO3RR. The theoretical simulations reveal that the thermodynamics of urea synthesis is significantly influenced by key intermediates, where the enhanced adsorption of *HOOCNO, coupled with reduced adsorptions of *N and *COOH, and moderate adsorption of *H2O, can significantly promote the urea production. ΔG*HOOCNO-ΔG*N-ΔG*COOH+ΔG*H2O as a potential descriptor is proposed for predicting the efficiency of CO2NO3RR toward urea formation. The findings provide systematic guidance for the future design of high-efficiency catalysts for urea electrosynthesis, addressing a crucial need for sustainable nitrogen fixation.
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