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Published on: December 6, 2021
Estudio computacional de potenciales de reducción anómalos para la evolución del hidrógeno catalizado por complejos
Brian H Solis1, Sharon Hammes-Schiffer
1Department of Chemistry, 600 South Matthews Avenue, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Journal of the American Chemical Society
|September 8, 2012
Resumen
Este estudio explica por qué un complejo específico de cobalto-ditioleno es un pobre catalizador para la evolución del hidrógeno. La protonación de ligando después de la reducción, no los efectos de sustitución, dicta la actividad catalítica para las aplicaciones de energía renovable.
Área de la Ciencia:
- La catálisis es la catálisis.
- Energía renovable Energía renovable.
- Química computacional es la química computacional.
Sus antecedentes:
- El desarrollo de catalizadores eficientes de evolución de hidrógeno a partir de materiales abundantes en la tierra es crucial para la energía renovable.
- Los complejos de cobalto-ditioleno se investigan como potenciales electrocatalizadores.
Objetivo del estudio:
- Para investigar computacionalmente la actividad electrocatalítica anómala de cuatro complejos de cobalto-ditioleno que evolucionan con hidrógeno.
- Para aclarar el mecanismo detrás de la actividad reducida de Co(mnt)(2).
Principales métodos:
- Se emplearon estudios computacionales para analizar una serie de cuatro complejos de cobalto-ditioleno.
- El estudio se centró en el papel de la protonación del ligando en la actividad electrocatalítica.
Principales resultados:
- Co ((mnt) ((2) (mnt = maleonitrile-2,3-dithiolate) exhibe la menor actividad debido a la menor protonación del átomo de azufre en el ligando del metioleno después de la reducción inicial de Co ((III/II).
- Esto conduce a un potencial de reducción de CO2 más negativo para CO2mnt) 2).
- Un mecanismo propuesto involucra la transferencia intramolecular de protones para formar un hidruro de Co (III) catalíticamente activo.
Conclusiones:
- La protonación de ligandos tiene un impacto significativo en la actividad electrocatalítica de los complejos de cobalto-ditioleno.
- Comprender estos efectos es clave para diseñar electrocatalizadores mejorados para la conversión de energía solar.
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