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Conocimientos computacionales sobre la sensibilidad estructural del cobalto en la electrorreducción de NO al amoníaco
Pu Guo1, Dong Luan1, Huan Li1,2
1State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Zhongshan Road 457, Dalian 116023, P.R. China.
Journal of the American Chemical Society
|May 9, 2024
Resumen
El cobalto hexagonal se destaca en la producción de amoníaco en la reducción electrocatalítica de óxido nítrico (eNORR), mientras que los catalizadores de cobalto de un solo átomo favorecen a la hidroxilamina. La estructura del catalizador influye críticamente en la selectividad de la reacción.
Área de la Ciencia:
- La electroquímica
- Catálisis
- Ciencias de los materiales
Sus antecedentes:
- La reducción electrocatalítica del óxido nítrico (eNORR) es crucial para la síntesis de compuestos de nitrógeno.
- El cobalto hexagonal compacto (hcp) muestra selectividad para el amoníaco, mientras que el cobalto cúbico centrado en la cara (fcc) y los catalizadores de un solo átomo de cobalto (Co-SAC) exhiben selectividades diferentes.
Objetivo del estudio:
- Investigar la sensibilidad estructural de hcp-Co, fcc-Co y Co-SAC en eNORR.
- Aclarar los mecanismos que rigen la selectividad hacia el amoníaco y la hidroxilamina.
Principales métodos:
- Método de simulación de potencial constante.
- Modelado microkinético.
Principales resultados:
- hcp-Co demuestra una actividad superior para el amoníaco debido a la fácil transferencia de electrones/protones y la supresión de NO*.
- Co-SAC exhibe una excepcional selectividad de la hidroxilamina, atribuida a un centro activo cargado positivamente y a una moderada adsorción de NO.
- La formación de NOH* se favorece en hcp-Co y fcc-Co, mientras que HNO* se prefiere en Co-SAC, vinculado a la fuerza y orientación de adsorción de NO.
Conclusiones:
- El primer paso de la protonación NO* es crítico para el control de la selectividad en eNORR.
- Las estructuras locales y electrónicas del catalizador regulan significativamente la actividad y la selectividad en eNORR.
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