La hidrogenación del marco orgánico covalente induce enlaces π conjugados y transición topológica electrónica para mejorar la catálisis de la evolución del hidrógeno

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Tan Zhang¹, Zhen Jiang¹, Andrew M Rappe¹

¹Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, United States.

Journal of the American Chemical Society

|May 22, 2024

Resumen

Los materiales topológicos mejoran la electrocatálisis para la evolución del hidrógeno. Las bandas topológicas sin hueco en marcos orgánicos covalentes basados en ftaalocianina metálica reducen significativamente las barreras energéticas, mejorando la eficiencia.

Área de la Ciencia:

Ciencias de los materiales
Catálisis
Física de la materia condensada

Sus antecedentes:

Los materiales topológicos son prometedores como electrocatalizadores.
El papel específico de los estados electrónicos topológicos en las reacciones catalíticas no se comprende bien.

Objetivo del estudio:

Investigar el efecto promocional de las bandas topológicas sin hueco (TGB) en la reacción electroquímica de evolución del hidrógeno (HER).
Elucidar cómo los estados electrónicos topológicos modulan la actividad catalítica en los marcos orgánicos covalentes basados en ftaalocianina metálica (MPc-COF).

Principales métodos:

Utilizando cálculos termodinámicos ab initio para el estudio de los MPc-COF.
Análisis de la estructura electrónica y los cambios de energía libre durante la prehidrogenación y la HER.

Principales resultados:

H4CdPc-COF(F) exhibió un excelente rendimiento de HER con un sobrepotencial cercano a cero (0,016 V).
Se encontró que las bandas topológicas sin hueco disminuían la energía libre en 0.218 eV, aumentando significativamente la eficiencia catalítica.
La destrucción de TGB por apertura de banda redujo el rendimiento de HER.

Conclusiones:

Las bandas sin hueco topológicas juegan un papel crucial en la mejora de la evolución del hidrógeno electrocatalítico.
Este estudio proporciona una vía para el diseño de electrocatalizadores avanzados mediante el aprovechamiento de las características de la banda topológica.

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