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Mecanismos de rendimiento ORR/OER en fulerenos dopados con FeN vía modulación del tamaño del cúmulo de Pt

Junlin Luo¹, Wei Liu¹, Liangpeng Li¹

¹University of Electronic Science and Technology of China, China.

Chemical communications (Cambridge, England)

|January 6, 2026

Abstract:

Among the Fe-N-doped fullerene-encapsulated Pt cluster models, Pt₁₀@FeN₄C₁₈₀ and Pt₁₁@FeN₄C₁₈₀ exhibit outstanding overpotential for the ORR (0.41 V) and OER (0.43 V), respectively, along with remarkable thermodynamic stability and resistance to poisoning.

Palabras clave:

fulereno cúmulo de platino catálisis reacción de reducción de oxígeno reacción de evolución de oxígeno dopaje de hierro-nitrógeno estabilidad resistencia al envenenamiento teoría de funcionales de densidad

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To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...