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Perspectivas computacionales sobre las propiedades estructurales y electrónicas de sistemas de In2O3 dopados con

Ling Meng^1,2, Francesc Viñes¹, Francesc Illas¹

¹Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1-11, 08028, Barcelona, Spain. francesc.illas@ub.edu.

Physical chemistry chemical physics : PCCP

|January 12, 2026

Resumen

Este estudio utiliza la teoría de la funcional de la densidad para cribar metales de transición para dopar catalizadores de óxido de indio (In2O3). Los metales de transición tempranos ofrecen mejor estabilidad y propiedades electrónicas para mejorar la conversión de CO2 a metanol.

Área de la Ciencia:

Ciencia de Materiales
Catálisis
Química Computacional

Sus antecedentes:

El óxido de indio (In2O3) muestra promesa para la conversión de CO2 a metanol.
La eficiencia del catalizador está limitada por la pobre activación de H2.
El dopaje con cobalto mejora el rendimiento de In2O3.

Objetivo del estudio:

Investigar las propiedades estructurales y electrónicas del In2O3 dopado con metales de transición (TM).
Guiar el diseño racional de catalizadores de In2O3 rentables.
Cribar TM de primera fila 3d (Sc-Zn) para el dopaje de In2O3.

Principales métodos:

Cálculos de teoría de la funcional de la densidad (DFT).
Investigación sistemática de dopantes TM en In2O3.
Análisis de la energía de formación, la transferencia de carga y la estructura electrónica.

Principales resultados:

La configuración electrónica del dopante TM dicta el sitio de dopaje, la estabilidad y la transferencia de carga.
Los TM tempranos muestran menores energías de formación y mayor estabilidad termodinámica.
Los orbitales d parcialmente llenos mejoran la contribución electrónica cerca del nivel de Fermi, mejorando la actividad catalítica.

Conclusiones:

La capacidad donadora de electrones del dopante es clave para la estabilidad.
El cribado sistemático proporciona una estrategia para mejorar los catalizadores de In2O3.
El análisis DFT sienta las bases para un diseño de catalizador racional y rentable.

Palabras clave:

óxido de indio dopaje con metales de transición catálisis de CO2 a metanol teoría de la funcional de la densidad propiedades electrónicas estabilidad catalítica

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