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Precise Engineering of the Electrocatalytic Activity of FeN4-Embedded Graphene on Oxygen Electrode Reactions by Attaching Electrides.
Wu, Peng; Ma, Zengying; Xia, Xueqian; Song, Bowen; Zhong, Junwen; Yu, Yanghong; Huang, Yucheng.
Afiliación
  • Wu P; College of Chemistry and Material Science, Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University, Wuhu 241000, China.
  • Ma Z; College of Chemistry and Material Science, Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University, Wuhu 241000, China.
  • Xia X; College of Chemistry and Material Science, Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University, Wuhu 241000, China.
  • Song B; College of Chemistry and Material Science, Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University, Wuhu 241000, China.
  • Zhong J; Anhui Key Laboratory of Molecule-Based Materials, Anhui Carbon Neutrality Engineering Center, Anhui Normal University, Wuhu 241000, China.
  • Yu Y; Key Laboratory of Electrochemical Clean Energy of Anhui Higher Education Institutes, Anhui Provincial Engineering Laboratory of New-Energy Vehicle Battery Energy-Storage Materials, Anhui Normal University, Wuhu 241000, China.
  • Huang Y; College of Chemistry and Material Science, Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University, Wuhu 241000, China.
J Phys Chem Lett ; 15(4): 1121-1129, 2024 Feb 01.
Article en En | MEDLINE | ID: mdl-38263631
ABSTRACT
Using first-principles calculations combined with a constant-potential implicit solvent model, we comprehensively studied the activity of oxygen electrode reactions catalyzed by electride-supported FeN4-embedded graphene (FeN4Cx). The physical quantities in FeN4Cx/electrides, i.e., work function of electrides, interlayer spacing, stability of heterostructures, charge transferred to Fe, d-band center of Fe, and adsorption free energy of O, are highly intercorrelated, resulting in activity being fully expressed by the nature of the electrides themselves, thereby achieving a precise modulation in activity by selecting different electrides. Strikingly, the FeN4PDCx/Ca2N and FeN4PDCx/Y2C systems maintain a high oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) activity with the overpotential less than 0.46 and 0.62 V in a wide pH range. This work provides an effective strategy for the rational design of efficient bifunctional catalysts as well as a model system with a simple activity-descriptor, helping to realize significant advances in energy devices.

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos