Rare Earth Metal Anchored into Nitrogen-Doped Graphene for CO2 Electrocatalytic Reduction to C1 Products
Single-atom catalysts (SACs) are attracting global attention due to their 100% atomic utilization rate and unique properties. Rare-earth-based SACs have shown great potential in the field of electrocatalysis in recent years. In this study, the catalytic performance of four rare earth metals (REMs) a...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 39(2023), 41 vom: 17. Okt., Seite 14748-14757 |
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| Weitere Verfasser: | , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2023
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Single-atom catalysts (SACs) are attracting global attention due to their 100% atomic utilization rate and unique properties. Rare-earth-based SACs have shown great potential in the field of electrocatalysis in recent years. In this study, the catalytic performance of four rare earth metals (REMs) anchored into N-graphene for the CO2RR is systematically studied by density functional theory. The calculation results of formation energy show that all REMN6-G compounds have favorable stability. In addition, the Gibbs free energy calculation results of all possible elementary reactions show that the *OCHO pathway is the optimal hydrogenation pathway for all catalysts, and they have the same potential determining step (*OCHO + e- + H+ → *HCOOH). Meanwhile, the products of the CO2RR on these catalysts are different, and the product on REM@N6-G (REM = La, Pr, and Nd) is CH4, while the product on Ce@N6-G is CH3OH. In particular, Nd@N6-G exhibits the best catalytic activity in this work, with a very low limiting potential of -0.38 V. These results may guide the development of rare-earth-based SACs for CO2RR |
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| Beschreibung: | Date Revised 20.10.2023 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/acs.langmuir.3c02135 |