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Ingeniería de coordinación racional de catalizadores de doble átomo Fe-Co para la reacción de reducción de oxígeno

Huan Wang^1,2, Mingyuan Yu³, Huilong Dong²

¹State Key Laboratory of Bioinspired Interfacial Materials Science, Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou 215123, China.

The journal of physical chemistry letters

|September 1, 2025

Resumen

Los investigadores diseñaron catalizadores de doble átomo (DAC) con una coordinación específica de hierro y cobalto. Este diseño mejora la estabilidad y la actividad de la reacción de reducción de oxígeno (ORR) al optimizar la estructura electrónica y los efectos sinérgicos.

Área de la Ciencia:

Ciencias de los materiales
Catálisis
Química computacional

Sus antecedentes:

La caracterización del entorno de coordinación a nivel atómico de los catalizadores duales atómicos (DAC) es crucial para el diseño de catalizadores eficientes, pero sigue siendo experimentalmente desafiante.
Comprender los detalles microscópicos de los DAC es esencial para optimizar su rendimiento en reacciones catalíticas.

Objetivo del estudio:

Para diseñar racionalmente catalizadores de doble átomo (DAC) con diversas configuraciones Fe-Co/N3O3.
Identificar el entorno de coordinación óptimo para la estabilidad superior y la actividad catalítica de la reacción de reducción de oxígeno (ORR).

Principales métodos:

Se utilizaron cálculos basados en los primeros principios para investigar varias configuraciones de Fe-Co/N3O3.
Se realizó un análisis mecanicista para dilucidar la vía de reacción de reducción de oxígeno (ORR) e identificar las interacciones clave.

Principales resultados:

Se identificó una configuración específica coordinada por NNFeOOCoNO que exhibe una estabilidad superior y una actividad ORR.
Se reveló que la iniciación de ORR implica adsorción lateral de O2 en Co, facilitada por una fuerte hibridación orbital.
Se demostró que el Fe2+ de alto espín actúa como un depósito de electrones, modulando la estructura electrónica del Co y suprimiendo la unión *OH perjudicial.

Conclusiones:

La catálisis sinérgica en los DAC puede lograrse mediante el diseño racional del entorno de coordinación.
La modulación del estado de giro y la redistribución de la carga son factores clave para desbloquear un rendimiento catalítico mejorado.
Los hallazgos proporcionan una vía para diseñar DAC avanzados para la reacción de reducción de oxígeno.

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