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Un átomo puede hacer toda la diferencia: Transformaciones de fase inducidas por gas en redes de coordinación
Kyriaki Koupepidou1, Varvara I Nikolayenko1, Debobroto Sensharma1
1Bernal Institute, Department of Chemical Sciences, University of Limerick, Limerick V94 T9PX, Republic of Ireland.
Journal of the American Chemical Society
|April 26, 2023
Resumen
Dos redes de coordinación (CN) con diferencias sutiles de enlace exhiben comportamientos de conmutación inducidos por gases distintos para el almacenamiento de CO2. Este trabajo detalla su química y mecanismos de poros únicos, avanzando en materiales de sorción de gases controlables.
Área de la Ciencia:
- Ciencias de los materiales
- Química
- Nanotecnología
Sus antecedentes:
- Las aplicaciones de almacenamiento de gas requieren redes de coordinación (CN) que se transforman de estructuras cerradas a porosas.
- El control de los mecanismos de cambio y las presiones de estas transformaciones sigue siendo un desafío importante.
- Los CN existentes a menudo carecen de una química de poros ajustable para una sorción de gas optimizada.
Objetivo del estudio:
- Sintetizar y caracterizar dos nuevas CN, X-dia-4-Co y X-dia-5-Co, con distintas funcionalidades de enlace.
- Investigar los mecanismos de transformación inducidos por el gas y las diferencias químicas de los poros entre las dos NC.
- Explorar su potencial para aplicaciones de almacenamiento de gas, en particular la absorción de CO2.
Principales métodos:
- Síntesis de las redes de coordinación [Co-dia-4-Co] y [Co-dia-5-Co].
- Análisis de la absorción de gases (absorción de CO2) bajo diferentes presiones y temperaturas.
- Caracterización estructural mediante difracción de rayos X monocristalino y radiografía de polvo in situ.
- Análisis espectroscópico mediante IR in situ.
- Modelado computacional que incluye la teoría funcional de la densidad (DFT) y las simulaciones de Monte Carlo.
Principales resultados:
- Tanto el X-dia-4-Co como el X-dia-5-Co experimentan una transformación reversible de las fases cerradas a las isostruturales abiertas con un aumento del volumen celular de >27%.
- El X-dia-4-Co muestra una absorción gradual de CO2, mientras que el X-dia-5-Co presenta una absorción aguda y escalonada (isotérmica de tipo IV) a bajas presiones.
- Las diferencias en los vinculantes N-donantes (piridina frente al benceno) conducen a una química de poros y comportamientos de conmutación distintos.
- Los estudios in situ y el modelado aclaran los mecanismos de conmutación y vinculan las diferencias de sorción con la química de los poros.
Conclusiones:
- Los cambios sutiles en la estructura del enlace dentro de las CN afectan significativamente las propiedades de absorción de gas y los mecanismos de transformación.
- La química distinta de los poros y los comportamientos de conmutación de X-dia-4-Co y X-dia-5-Co ofrecen información sobre el diseño de materiales de almacenamiento de gases controlables.
- Estos hallazgos allanan el camino para el desarrollo de redes de coordinación avanzadas con capacidades de adsorción de gases a medida.
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