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Mecanismos para la producción de CO a partir de CO2 utilizando catalizadores de tricarbonilo de renio reducido

Jay Agarwal¹, Etsuko Fujita, Henry F Schaefer

¹Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States.

Journal of the American Chemical Society

|February 28, 2012

Resumen

Los catalizadores de tricarbonilo de renio convierten el dióxido de carbono (CO2) en monóxido de carbono (CO). La teoría funcional de la densidad aclara un mecanismo que involucra un intermediario de dimero de carboxilato de renio, crucial para comprender las vías de reducción de CO2.

Área de la Ciencia:

Química Inorgánica La Química Inorgánica es la química inorgánica.
La catálisis de la catálisis.
Química computacional es la química computacional.

Sus antecedentes:

Los complejos de tricarbonilo de renio son catalizadores moleculares efectivos para la conversión de CO2.
Comprender el mecanismo preciso de la reducción de CO2 a CO y formato es un desafío debido a las mezclas de reacción complejas.
Estudios experimentales previos proporcionan una base para investigaciones mecanicistas.

Objetivo del estudio:

Para investigar el mecanismo de producción de monóxido de carbono utilizando catalizadores de tricarbonilo de renio.
Para dilucidar la vía de reacción para la reducción de CO2 mediada por estos catalizadores.
Para validar un mecanismo propuesto utilizando métodos computacionales basados en datos experimentales.

Principales métodos:

Se emplearon cálculos de la Teoría Funcional de Densidad (DFT).
El estudio utilizó datos experimentales de los grupos de Meyer y Fujita para su validación.
Se utilizó una mezcla de reacción simplificada, excluyendo la reducción fotoinducida, para el análisis mecanicista.

Principales resultados:

Se propuso un mecanismo para la producción de monóxido de carbono.
El mecanismo implica la formación de un dímero de carboxilato de renio, [Re(dmb) ((CO) 3) 2 ((OCO).
La inserción de CO2 en el dímero seguida de un reordenamiento da CO y una especie puenteada con carbonato, [Re(dmb) ((CO) 3) 2 ((OCO 2).

Conclusiones:

El mecanismo propuesto basado en DFT proporciona información sobre la reducción de CO2 a CO utilizando catalizadores de renio.
La formación y reorganización de un dimero de carboxilato de renio son pasos clave en el ciclo catalítico.
Los resultados computacionales se alinean con y explican las observaciones experimentales anteriores.

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