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Synthesis and Characterization of Functionalized Metal-organic Frameworks
Published on: September 5, 2014
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Marco metálico orgánico de cerio para la fotocatálisis
Xin-Ping Wu1, Laura Gagliardi1, Donald G Truhlar1
1Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
Journal of the American Chemical Society
|May 30, 2018
Resumen
La incorporación de cerio (Ce) en marcos metal-orgánicos (MOF) facilita la transferencia de carga de ligando a metal (LMCT), mejorando la separación de carga fotogenerada. La funcionalidad de los enlaces ajusta aún más las estructuras electrónicas para aplicaciones como la división fotocatalítica del agua.
Área de la Ciencia:
- Ciencias de los materiales
- La fotoquímica
- Química inorgánica
Sus antecedentes:
- La transferencia de carga de ligando a metal (LMCT) es crucial para separar las cargas fotogeneradas en los materiales.
- Las estructuras metal-orgánicas (MOF) ofrecen estructuras ajustables para diversas aplicaciones.
Objetivo del estudio:
- Investigar las estructuras electrónicas de los MOF de UiO-66 con diferentes nodos metálicos (M = Zr, Hf, Th, Ti, U, Ce).
- Determinar la viabilidad de la LMCT en estos MOF e identificar estrategias para su promoción.
- Explorar el potencial de los MOF basados en cerio (Ce) para aplicaciones fotocatalíticas, como la escisión del agua.
Principales métodos:
- Se realizaron cálculos computacionales de la estructura electrónica para varios MOF.
- Se analizaron las estructuras electrónicas de los MOF con nodos inorgánicos M6O4 ((OH) 4).
- Se investigó el efecto de la funcionalización del enlace sobre la energía del LMCT.
Principales resultados:
- Se encontró que el LMCT era favorable solo en los MOF basados en cerio (Ce).
- Los orbitales 4f vacíos bajos de Ce4+ promueven el LMCT en estas estructuras.
- La funcionalidad del Linker con grupos de donación o retirada de electrones permite la sintonización de la energía LMCT.
- El aumento del número de grupos funcionales en los enlaces mejora el ajuste de energía LMCT.
Conclusiones:
- La incorporación de Ce4+ en los nodos MOF es una estrategia eficaz para facilitar el LMCT.
- Los Ce-MOF pueden ser diseñados a través de la funcionalidad del enlace para reacciones específicas como la división del agua.
- Estos hallazgos apoyan la aplicación de Ce-MOF en la fotocatálisis impulsada por luz visible.
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