Atomically dispersed Cu and Fe on N-doped carbon materials for CO2 electroreduction: insight into the curvature effect on activity and selectivity. Issue 70 (26th November 2020)

• Record Type: Journal Article
• Authors: Zhang, Yue; Fang, Lei; Cao, Zexing
• Is Part Of: RSC advances. Volume 10:Issue 70(2020)
• Page Start: 43075
• Page End: 43084
• Publication Date: 2020-11-26
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d0ra08857a
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Atomically dispersed Cu/Fe catalysts have high selectivity toward CO2 ER and the curvature of the catalyst support influences their activity. Abstract : CO2 electroreduction reaction (CO2 ER) by single metal sites embedded in N-doped graphene (M@N-Gr, M = Cu and Fe) and carbon nanotubes (M@N-CNT, M = Cu and Fe) has been explored by extensive first-principles calculations in combination with the computational hydrogen electrode model. Both atomically dispersed Cu and Fe nanostructures, as the single atom catalysts (SACs), have higher selectivity towards CO2 ER, compared to hydrogen evolution reduction (HER), and they can catalyze CO2 ER to CO, HCOOH, and CH3 OH. In comparison with Cu@N-Gr, the limiting potentials for generating CO, HCOOH, and CH3 OH are reduced obviously on the high-curvature Cu@N-CNT. However, the curvature effect is less notable for the single-Fe-atom catalysts. Such discrepancies can be attributed to the d-band center changes of the single Cu and Fe sites and their different dependences on the curvature of carbon-based support materials.