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A novel two-dimensional cobaltporphyrin-based organic framework as a promising electrocatalyst for CO2 reduction reaction: a computational study.
- Source :
- New Journal of Chemistry; 2/21/2024, Vol. 48 Issue 7, p3232-3238, 7p
- Publication Year :
- 2024
-
Abstract
- The electrocatalytic CO<subscript>2</subscript> reduction reaction (CO<subscript>2</subscript>RR) offers a fascinating approach to converting CO<subscript>2</subscript> into valuable chemical feedstocks. Up to now, the development of highly efficient electrocatalysts has been a significant bottleneck in this field. In this study, employing density functional theory (DFT) calculations, we design a range of stable two-dimensional (2D) metalloporphyrin organic frameworks (TM-PMOFs, TM = Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd, and Ag, respectively) built by copper clusters and metalloporphyrin (TM-TCPP), whose CO<subscript>2</subscript>RR performance is studied in detail. Among them, the 2D cobaltporphyrin-based organic framework (Co-PMOF) is identified to be the best CO<subscript>2</subscript>RR electrocatalyst on account of its low limiting potential (−0.53 V), whose enhanced electrocatalytic performance can be attributed to the presence of numerous active sites on both sides of its 2D framework, as well as the synergistic effect between copper clusters and cobaltporphyrins in facilitating CO<subscript>2</subscript> reduction. These findings provide valuable insights and encourage further experimental research on metallic 2D PMOF materials for CO<subscript>2</subscript> electrochemical reduction. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 11440546
- Volume :
- 48
- Issue :
- 7
- Database :
- Complementary Index
- Journal :
- New Journal of Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 175386691
- Full Text :
- https://doi.org/10.1039/d3nj05424a