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¿Atom de hidrógeno o transferencia de electrones acoplados a protones? Activación de enlaces C-H por los óxidos de

Carlo Alberto Gaggioli¹, Joachim Sauer², Laura Gagliardi¹

¹Department of Chemistry, Chemical Theory Center, and Supercomputing Institute , University of Minnesota-Twin Cities , 207 Pleasant Street SE , Minneapolis , Minnesota 55455 , United States.

Journal of the American Chemical Society

|August 22, 2019

Resumen

Los grupos de óxido heterobimetálico en los nodos MOF activan enlaces C-H en la deshidrogenación del propano. La energía y el mecanismo de transferencia de H varían entre los metales de transición de primera fila, lo que afecta la actividad catalítica.

Área de la Ciencia:

Catálisis
Ciencias de los materiales
Química computacional

Sus antecedentes:

Los grupos de óxido heterobimetálico son cruciales en la catálisis.
Las estructuras metálicas orgánicas (MOF) como NU-1000 ofrecen estructuras de soporte ajustables.
La comprensión de la activación del enlace C-H es clave para las transformaciones químicas eficientes.

Objetivo del estudio:

Investigar la activación del enlace C-H en la deshidrogenación oxidativa del propano.
Explorar el papel de los metales de transición de primera fila en los grupos de óxidos heterobimetálicos.
Analizar la influencia del soporte de MOF en los mecanismos catalíticos.

Principales métodos:

La teoría de la función de onda de referencia múltiple se empleó para la investigación teórica.
Sistemas estudiados: (CoO) (MO) (OH) 2 grupos con M = Ti, Mn, Fe, Co, Ni, Cu y Zn.
Análisis de centros redox-activos y perfiles de energía para la transferencia de hidrógeno.

Principales resultados:

La energía de transferencia de hidrógeno (ΔE) osciló entre -26 kcal/mol (M=Cu, Zn) y 85 kcal/mol (M=Ti).
El mecanismo cambió de la transferencia de átomos de hidrógeno (M = Cu, Zn) a la transferencia de electrones acoplados a protones (M = Ni, Co, Fe, Mn, Ti).
Se observaron cambios específicos en el estado de oxidación de los metales, incluida la reducción de Ni, Co y Ti.

Conclusiones:

La elección del metal de transición influye significativamente en la energía de activación del enlace C-H y en el mecanismo de reacción.
La transferencia de electrones acoplados a protones es favorecida para ciertas combinaciones metálicas.
Estos hallazgos proporcionan información sobre el diseño de catalizadores avanzados para la deshidrogenación de alcanos.

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