Rational Linker Design for Enhanced Performance of MOF‐Derived Catalysts in Electrochemical Urea Synthesis
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-NH<sub>2</sub> 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.
Authors
- Xiaorong Zhu (ORCID: https://orcid.org/0000-0001-8007-3047)
- Xiaolei Yuan (ORCID: https://orcid.org/0000-0002-8660-7246)
- Yanfeng Tang (ORCID: https://orcid.org/0000-0003-4592-6264)
- Ming Ge (ORCID: https://orcid.org/0000-0002-8937-8020)
- Yijin Wang (ORCID: https://orcid.org/0000-0002-2340-0037)
Institutions
- Nantong University (CN)
Publication Details
- Journal
- Small Methods
- Published
- 2024-09-16
- DOI
- https://doi.org/10.1002/smtd.202400604
- Citations
- 2
- Primary Topic
- Ammonia Synthesis and Nitrogen Reduction
- Type
- article
- Field-Weighted Citation Impact
- 0.21
Funders
- National Natural Science Foundation of China
- Natural Science Foundation of Jiangsu Province
- Natural Science Research of Jiangsu Higher Education Institutions of China