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Diseño atómico de catalizadores de semihidrogenación alquina a través del aprendizaje activo

Xiaohu Ge¹, Jun Yin^2,3, Zhouhong Ren⁴

¹State Key Laboratory of Chemical Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China.

Journal of the American Chemical Society

|February 9, 2024

Resumen

Un nuevo catalizador de níquel-indio (NiIn) ofrece una selectividad superior para la hidrogenación de alquinos, reemplazando a los costosos catalizadores de paladio. Este diseño atómico logra altos rendimientos de etileno y propileno en condiciones suaves.

Área de la Ciencia:

Catálisis
Ciencias de los materiales
Ingeniería Química

Sus antecedentes:

Los catalizadores de plata de paladio se utilizan industrialmente para la eliminación de alquinos en la producción de alceno.
Los catalizadores actuales se enfrentan a desafíos de selectividad y costo, lo que requiere alternativas mejoradas.

Objetivo del estudio:

Desarrollar un catalizador de alto rendimiento y rentable para la hidrogenación selectiva de alquinos.
Para diseñar un catalizador intermetálico basado en níquel utilizando principios de diseño atómico.

Principales métodos:

Aprendizaje automático empleado y cálculos de la teoría funcional de la densidad (DFT) para el diseño del catalizador.
Compuestos intermetálicos investigados de níquel e indio (NiIn).
Estudios mecanicistas realizados mediante cálculos teóricos y caracterizaciones avanzadas.

Principales resultados:

El catalizador de NiIn diseñado logró una selectividad superior al 97% para el etileno y el propileno.
Se observó una conversión completa de acetileno y propina a temperaturas suaves.
El rendimiento superó a los catalizadores existentes a base de níquel y a base de paladio noble.

Conclusiones:

El diseño atómico de los catalizadores intermetálicos de NiIn proporciona una alternativa de alto rendimiento para la hidrogenación alquina.
El entorno de coordinación específico de los sitios de Ni y la hibridación orbital de Ni-In son clave para la vía de semihidrogenación.

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