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Región invertida en la reducción electroquímica de CO

Leyu Liu¹, Hai Xiao¹

¹Department of Chemistry and Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China.

Journal of the American Chemical Society

|June 9, 2023

Resumen

Los mecanismos electroquímicos de reducción de CO2 en las superficies de cobre dependen del potencial aplicado. Un mecanismo secuencial de transferencia de electrones-protones domina en potenciales de trabajo, mientras que un mecanismo concertado de transferencia de protones-electrones prevalece en potenciales altamente negativos.

Área de la Ciencia:

La electroquímica
Ciencias de la superficie
Catálisis

Sus antecedentes:

La reducción electroquímica de CO2 (eCO2RR) es crucial para las aplicaciones energéticas y medioambientales.
Se carece de una comprensión mecánica fundamental de la eCO2RR en las superficies de cobre.

Objetivo del estudio:

Para aclarar la interacción entre el potencial aplicado y la cinética de activación de CO2 en eCO2RR en Cu.
Identificar cómo cambian los mecanismos de activación del CO2 con el potencial aplicado.

Principales métodos:

Modelado computacional para el estudio de los mecanismos de activación del CO2.
Análisis de las etapas de transferencia de electrones y protones.
Investigación de los efectos de repulsión de Pauli.

Principales resultados:

El mecanismo de activación de CO2 cambia de transferencia secuencial de electrones y protones (SEPT) a transferencia concertada de protones y electrones (CPET) con potencial aplicado decreciente.
Se observa una región invertida en la barrera de transferencia de electrones para SEPT debido a la repulsión de Pauli.
Se proponen diseños de catalizadores para mitigar los efectos de repulsión de Pauli.

Conclusiones:

El potencial aplicado dicta el mecanismo de activación de CO2 dominante en eCO2RR en Cu.
La repulsión de Pauli influye significativamente en el paso de transferencia de electrones a bajos potenciales.
Los hallazgos ofrecen información general para la reducción electroquímica de moléculas de caparazón cerrada.

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