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Mejora de la hidrogenación electrocatalítica del furfural a través de la activación y adsorción molecular inducida

Zhongcheng Xia^1,2, Leitao Xu¹, Chongyang Ma¹

¹State Key Laboratory of Chem/Bio-Sensing and Chemometrics, Provincial Hunan Key Laboratory for Graphene Materials and Devices, College of Chemistry and Chemical Engineering, the National Supercomputer Centers in Changsha, Hunan University, Changsha 410082, P. R. China.

Journal of the American Chemical Society

|August 22, 2024

Resumen

Los aniones tienen un impacto significativo en la hidrogenación electrocatalítica del furfural (FF) al alcohol furfurílico. El bicarbonato mejora la adsorción y activación de FF, lo que lleva a una cinética más rápida, mientras que el fosfato resulta en reacciones lentas y evolución de hidrógeno.

Área de la Ciencia:

Química ecológica
La electrocatálisis
Ciencias de la superficie

Sus antecedentes:

La hidrogenación electrocatalítica (ECH) del furfural (FF) al alcohol furfurílico es un método de producción sostenible.
La comprensión de los efectos aniónicos es crucial para la optimización de FF ECH.

Objetivo del estudio:

Investigar la influencia de los aniones en el ECH de FF utilizando electrolitos de KHCO3 y PBS.
Elucidar los mecanismos de activación y adsorción molecular mediada por aniones.

Principales métodos:

Simulaciones de dinámica molecular
Espectroscopia operando con radiación de sincrotrón y con transformación de Fourier
Espectroscopia de Raman in situ
Cálculos de la teoría funcional de la densidad

Principales resultados:

Los aniones bicarbonato promueven una fuerte adsorción de FF y la activación del grupo carbonilo a través de la unión de hidrógeno.
Los aniones fosfato presentan interacciones débiles, lo que lleva a una mala adsorción y activación de FF.
El electrolito KHCO3 muestra una cinética FF ECH más rápida en comparación con el PBS.
El electrolito PBS produce una ECH lenta y una reacción de evolución de hidrógeno significativa.

Conclusiones:

La modulación aniónica del microambiente del electrodo es una estrategia clave para la optimización de FF ECH.
Los electrolitos basados en bicarbonato ofrecen un rendimiento superior para la hidrogenación electrocatalítica de FF.

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