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Published on: December 6, 2021
Rational Linker Design for Enhanced Performance of MOF-Derived Catalysts in Electrochemical Urea Synthesis
Xiaorong Zhu1, Ming Ge1, Xiaolei Yuan1
1College of Chemistry and Chemical Engineering, Nantong University, Nantong, 226019, China.
Abstract:
2D metal-organic frameworks (2D MOFs) offer promising electrocatalytic potential for urea synthesis, yet the underlying reaction mechanisms and structure-activity relationships remain unclear. Using Cu-BDC as a model, density functional theory (DFT) calculations to elucidate these aspects are conducted. The results reveal a novel coupling mechanism involving *NO─CO and *NO─*ONCO, emphasizing the impact of linker modifications on Cu spin states and charge distribution. Notably, Cu-BDC-NH2 and Cu─BDC─OH emerge as promising catalysts. Additionally, structure-activity relationships through descriptors like d-band center, IE ratio, and L(Cu─O), providing insights for rational catalyst design is established. These findings pave the way for optimized catalysts and sustainable urea production, opening avenues for future research and technological advancements.
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