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Efectos energéticos y de solvación en la interfaz fotoánodo/catalizador: contacto ohmico frente a la barrera de

Yuan Ping¹, William A Goddard^1,2, Giulia A Galli^3,4

¹†Joint Center for Artificial Photosynthesis, California Institute of Technology and Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.

Journal of the American Chemical Society

|April 14, 2015

Resumen

El diseño de interfaces óptimas para las células fotoelectroquímicas es crucial para la división del agua. Este estudio revela que las interfaces ásperas entre el trióxido de tungsteno y las nanopartículas de dióxido de iridio (IrO2) mejoran la eficiencia de la división del agua.

Área de la Ciencia:

Ciencia de los materiales Ciencia de los materiales.
La electroquímica es electroquímica.
La mecánica cuántica es la mecánica cuántica.

Sus antecedentes:

La separación fotoelectroquímica (PEC) del agua se basa en interfaces eficientes entre fotoelectrodos y catalizadores.
El dióxido de iridio (IrO2) es un prometedor catalizador de la evolución del oxígeno debido a su estabilidad en medios ácidos.

Objetivo del estudio:

Investigar las propiedades estructurales y electrónicas de las superficies de trióxido de tungsteno (WO3) conectadas con IrO2 utilizando cálculos basados en los primeros principios.
Para entender cómo la morfología de la interfaz afecta a la transferencia de carga para la división del agua.

Principales métodos:

Primeros principios de los cálculos de la mecánica cuántica.
Modelado microscópico de las interfaces WO3/IrO2.
Análisis de la energía de formación, desajuste de celosía y propiedades electrónicas.

Principales resultados:

Una interfaz WO3 / IrO2 estable se forma a pesar de la falta de coincidencia de la red, sin fijación de nivel de Fermi perjudicial.
La cobertura completa de WO3 por IrO2 conduce a contactos ómicos desfavorables.
La exposición parcial de ambos óxidos al agua crea una alineación de banda favorable para la transferencia de carga y la división del agua.

Conclusiones:

Se forman contactos ómicos entre el WO3 y el IrO2 completamente cubiertos, lo que dificulta la división del agua.
La exposición parcial de WO3 e IrO2 al agua promueve una transferencia de carga eficiente para la división del agua.
Las interfaces ásperas, como las formadas por nanopartículas de IrO2 en fotoelectrodos de óxido, son ventajosas para mejorar la división del agua PEC.

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